CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-354.692518
Energy at 298.15K	-354.714135
HF Energy	-354.692518
Nuclear repulsion energy	445.676739

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	2995	47.70
2	A₁	3040	2920	48.48
3	A₁	3034	2914	179.76
4	A₁	3026	2906	17.26
5	A₁	3016	2896	1.54
6	A₁	3015	2895	1.12
7	A₁	1511	1451	17.60
8	A₁	1502	1443	0.98
9	A₁	1490	1431	0.10
10	A₁	1484	1425	0.00
11	A₁	1480	1421	0.00
12	A₁	1410	1355	0.24
13	A₁	1409	1353	4.26
14	A₁	1365	1311	0.00
15	A₁	1281	1230	0.00
16	A₁	1165	1119	0.68
17	A₁	1094	1051	0.65
18	A₁	1060	1018	0.41
19	A₁	1034	993	0.25
20	A₁	907	871	1.30
21	A₁	498	478	0.03
22	A₁	289	278	0.01
23	A₁	243	234	0.00
24	A₁	60	58	0.00
25	A₂	3112	2988	0.00
26	A₂	3076	2954	0.00
27	A₂	3056	2935	0.00
28	A₂	3039	2919	0.00
29	A₂	1495	1436	0.00
30	A₂	1342	1289	0.00
31	A₂	1325	1273	0.00
32	A₂	1305	1253	0.00
33	A₂	1226	1178	0.00
34	A₂	1044	1002	0.00
35	A₂	907	872	0.00
36	A₂	778	748	0.00
37	A₂	734	705	0.00
38	A₂	244	235	0.00
39	A₂	164	158	0.00
40	A₂	103	98	0.00
41	A₂	68	66	0.00
42	B₁	3112	2989	128.79
43	B₁	3083	2961	165.43
44	B₁	3067	2945	1.75
45	B₁	3046	2926	0.19
46	B₁	3036	2916	0.05
47	B₁	1495	1436	17.36
48	B₁	1338	1285	0.20
49	B₁	1330	1277	0.86
50	B₁	1267	1217	0.01
51	B₁	1201	1154	0.08
52	B₁	981	942	0.54
53	B₁	836	803	1.00
54	B₁	745	715	1.65
55	B₁	733	704	7.22
56	B₁	244	234	0.00
57	B₁	160	153	0.00
58	B₁	120	115	0.00
59	B₁	45	43	0.00
60	B₂	3118	2995	34.47
61	B₂	3040	2919	48.67
62	B₂	3032	2912	0.15
63	B₂	3019	2900	0.03
64	B₂	3014	2894	0.01
65	B₂	1507	1448	1.00
66	B₂	1496	1437	1.46
67	B₂	1485	1426	0.76
68	B₂	1480	1421	0.00
69	B₂	1413	1357	0.49
70	B₂	1409	1353	4.25
71	B₂	1395	1340	0.19
72	B₂	1325	1273	0.73
73	B₂	1236	1187	0.19
74	B₂	1114	1069	6.17
75	B₂	1092	1049	0.07
76	B₂	1083	1041	0.04
77	B₂	1020	979	0.08
78	B₂	908	872	3.19
79	B₂	459	440	0.10
80	B₂	397	381	0.02
81	B₂	158	152	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60290.7 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 57903.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**

A	B	C
0.31350	0.01161	0.01140

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.357
C2	0.000	1.275	-0.478
C3	0.000	-1.275	-0.478
C4	0.000	2.549	0.357
C5	0.000	-2.549	0.357
C6	0.000	3.825	-0.476
C7	0.000	-3.825	-0.476
C8	0.000	5.091	0.370
C9	0.000	-5.091	0.370
H10	0.877	0.000	1.018
H11	-0.877	0.000	1.018
H12	0.877	1.275	-1.139
H13	-0.877	1.275	-1.139
H14	-0.877	-1.275	-1.139
H15	0.877	-1.275	-1.139
H16	0.877	2.549	1.019
H17	-0.877	2.549	1.019
H18	-0.877	-2.549	1.019
H19	0.877	-2.549	1.019
H20	-0.876	3.824	-1.136
H21	0.876	3.824	-1.136
H22	0.876	-3.824	-1.136
H23	-0.876	-3.824	-1.136
H24	0.000	5.991	-0.251
H25	-0.883	5.134	1.016
H26	0.883	5.134	1.016
H27	0.000	-5.991	-0.251
H28	0.883	-5.134	1.016
H29	-0.883	-5.134	1.016

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26	H27	H28	H29
C1		1.5237	1.5237	2.5490	2.5490	3.9146	3.9146	5.0911	5.0911	1.0984	1.0984	2.1524	2.1524	2.1524	2.1524	2.7762	2.7762	2.7762	2.7762	4.1973	4.1973	4.1973	4.1973	6.0219	5.2505	5.2505	6.0219	5.2505	5.2505
C2	1.5237		2.5495	1.5235	3.9139	2.5503	5.0999	3.9094	6.4221	2.1523	2.1523	1.0984	1.0984	2.7762	2.7762	2.1528	2.1528	4.1993	4.1993	2.7745	2.7745	5.2149	5.2149	4.7218	4.2310	4.2310	7.2694	6.6391	6.6391
C3	1.5237	2.5495		3.9139	1.5235	5.0999	2.5503	6.4221	3.9094	2.1523	2.1523	2.7762	2.7762	1.0984	1.0984	4.1993	4.1993	2.1528	2.1528	5.2149	5.2149	2.7745	2.7745	7.2694	6.6391	6.6391	4.7218	4.2310	4.2310
C4	2.5490	1.5235	3.9139		5.0980	1.5239	6.4283	2.5422	7.6401	2.7755	2.7755	2.1522	2.1522	4.1990	4.1990	1.0985	1.0985	5.2155	5.2155	2.1502	2.1502	6.6037	6.6037	3.4955	2.8095	2.8095	8.5618	7.7611	7.7611
C5	2.5490	3.9139	1.5235	5.0980		6.4283	1.5239	7.6401	2.5422	2.7755	2.7755	4.1990	4.1990	2.1522	2.1522	5.2155	5.2155	1.0985	1.0985	6.6037	6.6037	2.1502	2.1502	8.5618	7.7611	7.7611	3.4955	2.8095	2.8095
C6	3.9146	2.5503	5.0999	1.5239	6.4283		7.6502	1.5224	8.9562	4.1991	4.1991	2.7771	2.7771	5.2172	5.2172	2.1519	2.1519	6.6059	6.6059	1.0973	1.0973	7.7270	7.7270	2.1777	2.1718	2.1718	9.8188	9.1248	9.1248
C7	3.9146	5.0999	2.5503	6.4283	1.5239	7.6502		8.9562	1.5224	4.1991	4.1991	5.2172	5.2172	2.7771	2.7771	6.6059	6.6059	2.1519	2.1519	7.7270	7.7270	1.0973	1.0973	9.8188	9.1248	9.1248	2.1777	2.1718	2.1718
C8	5.0911	3.9094	6.4221	2.5422	7.6401	1.5224	8.9562		10.1822	5.2066	5.2066	4.1964	4.1964	6.6010	6.6010	2.7659	2.7659	7.7181	7.7181	2.1547	2.1547	9.0834	9.0834	1.0935	1.0948	1.0948	11.0997	10.2830	10.2830
C9	5.0911	6.4221	3.9094	7.6401	2.5422	8.9562	1.5224	10.1822		5.2066	5.2066	6.6010	6.6010	4.1964	4.1964	7.7181	7.7181	2.7659	2.7659	9.0834	9.0834	2.1547	2.1547	11.0997	10.2830	10.2830	1.0935	1.0948	1.0948
H10	1.0984	2.1523	2.1523	2.7755	2.7755	4.1991	4.1991	5.2066	5.2066		1.7535	2.5063	3.0589	3.0589	2.5063	2.5495	3.0943	3.0943	2.5495	4.7261	4.3890	4.3890	4.7261	6.1866	5.4267	5.1336	6.1866	5.1336	5.4267
H11	1.0984	2.1523	2.1523	2.7755	2.7755	4.1991	4.1991	5.2066	5.2066	1.7535		3.0589	2.5063	2.5063	3.0589	3.0943	2.5495	2.5495	3.0943	4.3890	4.7261	4.7261	4.3890	6.1866	5.1336	5.4267	6.1866	5.4267	5.1336
H12	2.1524	1.0984	2.7762	2.1522	4.1990	2.7771	5.2172	4.1964	6.6010	2.5063	3.0589		1.7537	3.0947	2.5499	2.5068	3.0592	4.7287	4.3915	3.0933	2.5487	5.0985	5.3915	4.8786	4.7572	4.4199	7.3725	6.7613	6.9865
H13	2.1524	1.0984	2.7762	2.1522	4.1990	2.7771	5.2172	4.1964	6.6010	3.0589	2.5063	1.7537		2.5499	3.0947	3.0592	2.5068	4.3915	4.7287	2.5487	3.0933	5.3915	5.0985	4.8786	4.4199	4.7572	7.3725	6.9865	6.7613
H14	2.1524	2.7762	1.0984	4.1990	2.1522	5.2172	2.7771	6.6010	4.1964	3.0589	2.5063	3.0947	2.5499		1.7537	4.7287	4.3915	2.5068	3.0592	5.0985	5.3915	3.0933	2.5487	7.3725	6.7613	6.9865	4.8786	4.7572	4.4199
H15	2.1524	2.7762	1.0984	4.1990	2.1522	5.2172	2.7771	6.6010	4.1964	2.5063	3.0589	2.5499	3.0947	1.7537		4.3915	4.7287	3.0592	2.5068	5.3915	5.0985	2.5487	3.0933	7.3725	6.9865	6.7613	4.8786	4.4199	4.7572
H16	2.7762	2.1528	4.1993	1.0985	5.2155	2.1519	6.6059	2.7659	7.7181	2.5495	3.0943	2.5068	3.0592	4.7287	4.3915		1.7535	5.3920	5.0989	3.0566	2.5040	6.7278	6.9524	3.7720	3.1262	2.5841	8.6790	7.6830	7.8819
H17	2.7762	2.1528	4.1993	1.0985	5.2155	2.1519	6.6059	2.7659	7.7181	3.0943	2.5495	3.0592	2.5068	4.3915	4.7287	1.7535		5.0989	5.3920	2.5040	3.0566	6.9524	6.7278	3.7720	2.5841	3.1262	8.6790	7.8819	7.6830
H18	2.7762	4.1993	2.1528	5.2155	1.0985	6.6059	2.1519	7.7181	2.7659	3.0943	2.5495	4.7287	4.3915	2.5068	3.0592	5.3920	5.0989		1.7535	6.7278	6.9524	3.0566	2.5040	8.6790	7.6830	7.8819	3.7720	3.1262	2.5841
H19	2.7762	4.1993	2.1528	5.2155	1.0985	6.6059	2.1519	7.7181	2.7659	2.5495	3.0943	4.3915	4.7287	3.0592	2.5068	5.0989	5.3920	1.7535		6.9524	6.7278	2.5040	3.0566	8.6790	7.8819	7.6830	3.7720	2.5841	3.1262
H20	4.1973	2.7745	5.2149	2.1502	6.6037	1.0973	7.7270	2.1547	9.0834	4.7261	4.3890	3.0933	2.5487	5.0985	5.3915	3.0566	2.5040	6.7278	6.9524		1.7523	7.8454	7.6472	2.4999	2.5198	3.0729	9.8935	9.3786	9.2122
H21	4.1973	2.7745	5.2149	2.1502	6.6037	1.0973	7.7270	2.1547	9.0834	4.3890	4.7261	2.5487	3.0933	5.3915	5.0985	2.5040	3.0566	6.9524	6.7278	1.7523		7.6472	7.8454	2.4999	3.0729	2.5198	9.8935	9.2122	9.3786
H22	4.1973	5.2149	2.7745	6.6037	2.1502	7.7270	1.0973	9.0834	2.1547	4.3890	4.7261	5.0985	5.3915	3.0933	2.5487	6.7278	6.9524	3.0566	2.5040	7.8454	7.6472		1.7523	9.8935	9.3786	9.2122	2.4999	2.5198	3.0729
H23	4.1973	5.2149	2.7745	6.6037	2.1502	7.7270	1.0973	9.0834	2.1547	4.7261	4.3890	5.3915	5.0985	2.5487	3.0933	6.9524	6.7278	2.5040	3.0566	7.6472	7.8454	1.7523		9.8935	9.2122	9.3786	2.4999	3.0729	2.5198
H24	6.0219	4.7218	7.2694	3.4955	8.5618	2.1777	9.8188	1.0935	11.0997	6.1866	6.1866	4.8786	4.8786	7.3725	7.3725	3.7720	3.7720	8.6790	8.6790	2.4999	2.4999	9.8935	9.8935		1.7665	1.7665	11.9823	11.2314	11.2314
H25	5.2505	4.2310	6.6391	2.8095	7.7611	2.1718	9.1248	1.0948	10.2830	5.4267	5.1336	4.7572	4.4199	6.7613	6.9865	3.1262	2.5841	7.6830	7.8819	2.5198	3.0729	9.3786	9.2122	1.7665		1.7652	11.2314	10.4178	10.2671
H26	5.2505	4.2310	6.6391	2.8095	7.7611	2.1718	9.1248	1.0948	10.2830	5.1336	5.4267	4.4199	4.7572	6.9865	6.7613	2.5841	3.1262	7.8819	7.6830	3.0729	2.5198	9.2122	9.3786	1.7665	1.7652		11.2314	10.2671	10.4178
H27	6.0219	7.2694	4.7218	8.5618	3.4955	9.8188	2.1777	11.0997	1.0935	6.1866	6.1866	7.3725	7.3725	4.8786	4.8786	8.6790	8.6790	3.7720	3.7720	9.8935	9.8935	2.4999	2.4999	11.9823	11.2314	11.2314		1.7665	1.7665
H28	5.2505	6.6391	4.2310	7.7611	2.8095	9.1248	2.1718	10.2830	1.0948	5.1336	5.4267	6.7613	6.9865	4.7572	4.4199	7.6830	7.8819	3.1262	2.5841	9.3786	9.2122	2.5198	3.0729	11.2314	10.4178	10.2671	1.7665		1.7652
H29	5.2505	6.6391	4.2310	7.7611	2.8095	9.1248	2.1718	10.2830	1.0948	5.4267	5.1336	6.9865	6.7613	4.4199	4.7572	7.8819	7.6830	2.5841	3.1262	9.2122	9.3786	3.0729	2.5198	11.2314	10.2671	10.4178	1.7665	1.7652

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.547	C1	C2	H12	109.271
C1	C2	H13	109.271	C1	C3	C5	113.547
C1	C3	H14	109.271	C1	C3	H15	109.271
C2	C1	C3	113.575	C2	C1	H10	109.265
C2	C1	H11	109.265	C2	C4	C6	113.622
C2	C4	H16	109.307	C2	C4	H17	109.307
C3	C1	H10	109.265	C3	C1	H11	109.265
C3	C5	C7	113.622	C3	C5	H18	109.307
C3	C5	H19	109.307	C4	C2	H12	109.270
C4	C2	H13	109.270	C4	C6	C8	113.125
C4	C6	H20	109.147	C4	C6	H21	109.147
C5	C3	H14	109.270	C5	C3	H15	109.270
C5	C7	C9	113.125	C5	C7	H22	109.147
C5	C7	H23	109.147	C6	C4	H16	109.208
C6	C4	H17	109.208	C6	C8	H24	111.657
C6	C8	H25	111.108	C6	C8	H26	111.108
C7	C5	H14	96.636	C7	C5	H15	96.636
C7	C9	H27	111.657	C7	C9	H28	111.108
C7	C9	H29	111.108	C8	C6	H20	109.604
C8	C6	H21	109.604	C9	C7	H22	109.604
C9	C7	H23	109.604	H10	C1	H11	105.921
H12	C2	H13	105.931	H14	C3	H15	105.931
H16	C4	H17	105.899	H18	C5	H19	105.899
H20	C6	H21	105.964	H22	C7	H23	105.964
H24	C8	H25	107.660	H24	C8	H26	107.660
H25	C8	H26	107.453	H27	C9	H28	107.660
H27	C9	H29	107.660	H28	C9	H29	107.453

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.241
2	C	-0.240
3	C	-0.240
4	C	-0.242
5	C	-0.242
6	C	-0.268
7	C	-0.268
8	C	-0.333
9	C	-0.333
10	H	0.121
11	H	0.121
12	H	0.120
13	H	0.120
14	H	0.120
15	H	0.120
16	H	0.120
17	H	0.120
18	H	0.120
19	H	0.120
20	H	0.122
21	H	0.122
22	H	0.122
23	H	0.122
24	H	0.122
25	H	0.118
26	H	0.118
27	H	0.122
28	H	0.118
29	H	0.118

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.071	0.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.754	0.000	0.000
y	0.000	-63.306	0.000
z	0.000	0.000	-62.711

Traceless
	x	y	z
x	2.254	0.000	0.000
y	0.000	-1.574	0.000
z	0.000	0.000	-0.680

Polar
3z²-r²	-1.361
x²-y²	2.552
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.447	0.000	0.000
y	0.000	20.011	0.000
z	0.000	0.000	14.254

<r²> (average value of r²) Å²

<r²>	935.257
(<r²>)^1/2	30.582

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C9H20 (Nonane)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)