CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-354.629498
Energy at 298.15K	-354.651128
HF Energy	-354.629498
Nuclear repulsion energy	445.361334

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3000	42.05
2	A₁	3058	2918	40.05
3	A₁	3050	2911	164.82
4	A₁	3043	2904	22.52
5	A₁	3033	2894	1.80
6	A₁	3032	2893	0.59
7	A₁	1523	1454	9.77
8	A₁	1516	1446	0.45
9	A₁	1503	1434	0.06
10	A₁	1497	1429	0.00
11	A₁	1493	1425	0.00
12	A₁	1424	1359	2.46
13	A₁	1422	1357	0.87
14	A₁	1374	1312	0.01
15	A₁	1286	1227	0.01
16	A₁	1170	1116	0.69
17	A₁	1098	1048	0.58
18	A₁	1064	1016	0.32
19	A₁	1039	991	0.30
20	A₁	911	870	1.34
21	A₁	499	476	0.04
22	A₁	291	278	0.03
23	A₁	244	233	0.00
24	A₁	61	59	0.00
25	A₂	3137	2993	0.00
26	A₂	3098	2956	0.00
27	A₂	3079	2938	0.00
28	A₂	3063	2923	0.00
29	A₂	1509	1440	0.00
30	A₂	1349	1287	0.00
31	A₂	1331	1270	0.00
32	A₂	1312	1252	0.00
33	A₂	1233	1177	0.00
34	A₂	1047	999	0.00
35	A₂	911	869	0.00
36	A₂	781	745	0.00
37	A₂	736	703	0.00
38	A₂	249	237	0.00
39	A₂	168	160	0.00
40	A₂	105	100	0.00
41	A₂	70	67	0.00
42	B₁	3137	2993	106.63
43	B₁	3104	2962	163.32
44	B₁	3089	2948	1.22
45	B₁	3069	2929	0.19
46	B₁	3060	2920	0.04
47	B₁	1509	1440	14.09
48	B₁	1345	1283	0.11
49	B₁	1337	1276	0.84
50	B₁	1274	1216	0.00
51	B₁	1210	1154	0.09
52	B₁	985	940	0.59
53	B₁	839	801	1.10
54	B₁	747	713	1.79
55	B₁	736	702	7.81
56	B₁	248	237	0.00
57	B₁	163	156	0.00
58	B₁	123	117	0.00
59	B₁	46	44	0.00
60	B₂	3143	3000	30.53
61	B₂	3057	2918	46.03
62	B₂	3049	2910	0.23
63	B₂	3036	2898	0.01
64	B₂	3031	2892	0.02
65	B₂	1521	1451	0.82
66	B₂	1509	1440	0.90
67	B₂	1498	1429	0.70
68	B₂	1493	1425	0.03
69	B₂	1427	1362	0.30
70	B₂	1423	1358	2.62
71	B₂	1406	1342	0.55
72	B₂	1332	1271	1.60
73	B₂	1240	1184	1.77
74	B₂	1118	1067	5.69
75	B₂	1095	1045	0.06
76	B₂	1088	1038	0.09
77	B₂	1024	978	0.04
78	B₂	912	871	3.31
79	B₂	460	439	0.11
80	B₂	398	380	0.02
81	B₂	159	152	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60694.8 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 57921.0 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/6-31G**

A	B	C
0.31294	0.01159	0.01139

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.358
C2	0.000	1.276	-0.478
C3	0.000	-1.276	-0.478
C4	0.000	2.551	0.358
C5	0.000	-2.551	0.358
C6	0.000	3.827	-0.476
C7	0.000	-3.827	-0.476
C8	0.000	5.094	0.369
C9	0.000	-5.094	0.369
H10	0.877	0.000	1.021
H11	-0.877	0.000	1.021
H12	0.877	1.276	-1.141
H13	-0.877	1.276	-1.141
H14	-0.877	-1.276	-1.141
H15	0.877	-1.276	-1.141
H16	0.877	2.551	1.021
H17	-0.877	2.551	1.021
H18	-0.877	-2.551	1.021
H19	0.877	-2.551	1.021
H20	-0.877	3.825	-1.138
H21	0.877	3.825	-1.138
H22	0.877	-3.825	-1.138
H23	-0.877	-3.825	-1.138
H24	0.000	5.995	-0.252
H25	-0.883	5.137	1.016
H26	0.883	5.137	1.016
H27	0.000	-5.995	-0.252
H28	0.883	-5.137	1.016
H29	-0.883	-5.137	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		1.5249	1.5249	2.5507	2.5507	3.9170	3.9170	5.0942	5.0942	1.0994	1.0994	2.1545	2.1545	2.1545	2.1545	2.7782	2.7782	2.7782	2.7782	4.2001	4.2001	4.2001	4.2001	6.0257	5.2537	5.2537	6.0257	5.2537	5.2537
C2	1.5249		2.5510	1.5248	3.9165	2.5516	5.1027	3.9114	6.4257	2.1545	2.1545	1.0994	1.0994	2.7779	2.7779	2.1550	2.1550	4.2025	4.2025	2.7761	2.7761	5.2177	5.2177	4.7246	4.2335	4.2335	7.2737	6.6432	6.6432
C3	1.5249	2.5510		3.9165	1.5248	5.1027	2.5516	6.4257	3.9114	2.1545	2.1545	2.7779	2.7779	1.0994	1.0994	4.2025	4.2025	2.1550	2.1550	5.2177	5.2177	2.7761	2.7761	7.2737	6.6432	6.6432	4.7246	4.2335	4.2335
C4	2.5507	1.5248	3.9165		5.1013	1.5251	6.4322	2.5435	7.6448	2.7774	2.7774	2.1544	2.1544	4.2019	4.2019	1.0995	1.0995	5.2191	5.2191	2.1524	2.1524	6.6078	6.6078	3.4978	2.8110	2.8110	8.5672	7.7661	7.7661
C5	2.5507	3.9165	1.5248	5.1013		6.4322	1.5251	7.6448	2.5435	2.7774	2.7774	4.2019	4.2019	2.1544	2.1544	5.2191	5.2191	1.0995	1.0995	6.6078	6.6078	2.1524	2.1524	8.5672	7.7661	7.7661	3.4978	2.8110	2.8110
C6	3.9170	2.5516	5.1027	1.5251	6.4322		7.6543	1.5232	8.9613	4.2021	4.2021	2.7787	2.7787	5.2200	5.2200	2.1541	2.1541	6.6104	6.6104	1.0983	1.0983	7.7311	7.7311	2.1791	2.1733	2.1733	9.8244	9.1303	9.1303
C7	3.9170	5.1027	2.5516	6.4322	1.5251	7.6543		8.9613	1.5232	4.2021	4.2021	5.2200	5.2200	2.7787	2.7787	6.6104	6.6104	2.1541	2.1541	7.7311	7.7311	1.0983	1.0983	9.8244	9.1303	9.1303	2.1791	2.1733	2.1733
C8	5.0942	3.9114	6.4257	2.5435	7.6448	1.5232	8.9613		10.1883	5.2100	5.2100	4.1988	4.1988	6.6047	6.6047	2.7678	2.7678	7.7232	7.7232	2.1564	2.1564	9.0885	9.0885	1.0943	1.0956	1.0956	11.1063	10.2895	10.2895
C9	5.0942	6.4257	3.9114	7.6448	2.5435	8.9613	1.5232	10.1883		5.2100	5.2100	6.6047	6.6047	4.1988	4.1988	7.7232	7.7232	2.7678	2.7678	9.0885	9.0885	2.1564	2.1564	11.1063	10.2895	10.2895	1.0943	1.0956	1.0956
H10	1.0994	2.1545	2.1545	2.7774	2.7774	4.2021	4.2021	5.2100	5.2100		1.7542	2.5096	3.0620	3.0620	2.5096	2.5513	3.0962	3.0962	2.5513	4.7297	4.3926	4.3926	4.7297	6.1909	5.4301	5.1370	6.1909	5.1370	5.4301
H11	1.0994	2.1545	2.1545	2.7774	2.7774	4.2021	4.2021	5.2100	5.2100	1.7542		3.0620	2.5096	2.5096	3.0620	3.0962	2.5513	2.5513	3.0962	4.3926	4.7297	4.7297	4.3926	6.1909	5.1370	5.4301	6.1909	5.4301	5.1370
H12	2.1545	1.0994	2.7779	2.1544	4.2019	2.7787	5.2200	4.1988	6.6047	2.5096	3.0620		1.7544	3.0962	2.5512	2.5102	3.0624	4.7325	4.3953	3.0948	2.5499	5.1011	5.3941	4.8814	4.7603	4.4229	7.3767	6.7656	6.9908
H13	2.1545	1.0994	2.7779	2.1544	4.2019	2.7787	5.2200	4.1988	6.6047	3.0620	2.5096	1.7544		2.5512	3.0962	3.0624	2.5102	4.3953	4.7325	2.5499	3.0948	5.3941	5.1011	4.8814	4.4229	4.7603	7.3767	6.9908	6.7656
H14	2.1545	2.7779	1.0994	4.2019	2.1544	5.2200	2.7787	6.6047	4.1988	3.0620	2.5096	3.0962	2.5512		1.7544	4.7325	4.3953	2.5102	3.0624	5.1011	5.3941	3.0948	2.5499	7.3767	6.7656	6.9908	4.8814	4.7603	4.4229
H15	2.1545	2.7779	1.0994	4.2019	2.1544	5.2200	2.7787	6.6047	4.1988	2.5096	3.0620	2.5512	3.0962	1.7544		4.3953	4.7325	3.0624	2.5102	5.3941	5.1011	2.5499	3.0948	7.3767	6.9908	6.7656	4.8814	4.4229	4.7603
H16	2.7782	2.1550	4.2025	1.0995	5.2191	2.1541	6.6104	2.7678	7.7232	2.5513	3.0962	2.5102	3.0624	4.7325	4.3953		1.7542	5.3957	5.1026	3.0598	2.5073	6.7325	6.9571	3.7748	3.1279	2.5857	8.6848	7.6883	7.8872
H17	2.7782	2.1550	4.2025	1.0995	5.2191	2.1541	6.6104	2.7678	7.7232	3.0962	2.5513	3.0624	2.5102	4.3953	4.7325	1.7542		5.1026	5.3957	2.5073	3.0598	6.9571	6.7325	3.7748	2.5857	3.1279	8.6848	7.8872	7.6883
H18	2.7782	4.2025	2.1550	5.2191	1.0995	6.6104	2.1541	7.7232	2.7678	3.0962	2.5513	4.7325	4.3953	2.5102	3.0624	5.3957	5.1026		1.7542	6.7325	6.9571	3.0598	2.5073	8.6848	7.6883	7.8872	3.7748	3.1279	2.5857
H19	2.7782	4.2025	2.1550	5.2191	1.0995	6.6104	2.1541	7.7232	2.7678	2.5513	3.0962	4.3953	4.7325	3.0624	2.5102	5.1026	5.3957	1.7542		6.9571	6.7325	2.5073	3.0598	8.6848	7.8872	7.6883	3.7748	2.5857	3.1279
H20	4.2001	2.7761	5.2177	2.1524	6.6078	1.0983	7.7311	2.1564	9.0885	4.7297	4.3926	3.0948	2.5499	5.1011	5.3941	3.0598	2.5073	6.7325	6.9571		1.7532	7.8493	7.6510	2.5017	2.5222	3.0753	9.8989	9.3842	9.2178
H21	4.2001	2.7761	5.2177	2.1524	6.6078	1.0983	7.7311	2.1564	9.0885	4.3926	4.7297	2.5499	3.0948	5.3941	5.1011	2.5073	3.0598	6.9571	6.7325	1.7532		7.6510	7.8493	2.5017	3.0753	2.5222	9.8989	9.2178	9.3842
H22	4.2001	5.2177	2.7761	6.6078	2.1524	7.7311	1.0983	9.0885	2.1564	4.3926	4.7297	5.1011	5.3941	3.0948	2.5499	6.7325	6.9571	3.0598	2.5073	7.8493	7.6510		1.7532	9.8989	9.3842	9.2178	2.5017	2.5222	3.0753
H23	4.2001	5.2177	2.7761	6.6078	2.1524	7.7311	1.0983	9.0885	2.1564	4.7297	4.3926	5.3941	5.1011	2.5499	3.0948	6.9571	6.7325	2.5073	3.0598	7.6510	7.8493	1.7532		9.8989	9.2178	9.3842	2.5017	3.0753	2.5222
H24	6.0257	4.7246	7.2737	3.4978	8.5672	2.1791	9.8244	1.0943	11.1063	6.1909	6.1909	4.8814	4.8814	7.3767	7.3767	3.7748	3.7748	8.6848	8.6848	2.5017	2.5017	9.8989	9.8989		1.7678	1.7678	11.9894	11.2385	11.2385
H25	5.2537	4.2335	6.6432	2.8110	7.7661	2.1733	9.1303	1.0956	10.2895	5.4301	5.1370	4.7603	4.4229	6.7656	6.9908	3.1279	2.5857	7.6883	7.8872	2.5222	3.0753	9.3842	9.2178	1.7678		1.7660	11.2385	10.4246	10.2739
H26	5.2537	4.2335	6.6432	2.8110	7.7661	2.1733	9.1303	1.0956	10.2895	5.1370	5.4301	4.4229	4.7603	6.9908	6.7656	2.5857	3.1279	7.8872	7.6883	3.0753	2.5222	9.2178	9.3842	1.7678	1.7660		11.2385	10.2739	10.4246
H27	6.0257	7.2737	4.7246	8.5672	3.4978	9.8244	2.1791	11.1063	1.0943	6.1909	6.1909	7.3767	7.3767	4.8814	4.8814	8.6848	8.6848	3.7748	3.7748	9.8989	9.8989	2.5017	2.5017	11.9894	11.2385	11.2385		1.7678	1.7678
H28	5.2537	6.6432	4.2335	7.7661	2.8110	9.1303	2.1733	10.2895	1.0956	5.1370	5.4301	6.7656	6.9908	4.7603	4.4229	7.6883	7.8872	3.1279	2.5857	9.3842	9.2178	2.5222	3.0753	11.2385	10.4246	10.2739	1.7678		1.7660
H29	5.2537	6.6432	4.2335	7.7661	2.8110	9.1303	2.1733	10.2895	1.0956	5.4301	5.1370	6.9908	6.7656	4.4229	4.7603	7.8872	7.6883	2.5857	3.1279	9.2178	9.3842	3.0753	2.5222	11.2385	10.2739	10.4246	1.7678	1.7660

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.519	C1	C2	H12	109.295
C1	C2	H13	109.295	C1	C3	C5	113.519
C1	C3	H14	109.295	C1	C3	H15	109.295
C2	C1	C3	113.539	C2	C1	H10	109.293
C2	C1	H11	109.293	C2	C4	C6	113.572
C2	C4	H16	109.336	C2	C4	H17	109.336
C3	C1	H10	109.293	C3	C1	H11	109.293
C3	C5	C7	113.572	C3	C5	H18	109.336
C3	C5	H19	109.336	C4	C2	H12	109.298
C4	C2	H13	109.298	C4	C6	C8	113.105
C4	C6	H20	109.174	C4	C6	H21	109.174
C5	C3	H14	109.298	C5	C3	H15	109.298
C5	C7	C9	113.105	C5	C7	H22	109.174
C5	C7	H23	109.174	C6	C4	H16	109.240
C6	C4	H17	109.240	C6	C8	H24	111.665
C6	C8	H25	111.123	C6	C8	H26	111.123
C7	C5	H14	96.582	C7	C5	H15	96.582
C7	C9	H27	111.665	C7	C9	H28	111.123
C7	C9	H29	111.123	C8	C6	H20	109.617
C8	C6	H21	109.617	C9	C7	H22	109.617
C9	C7	H23	109.617	H10	C1	H11	105.843
H12	C2	H13	105.851	H14	C3	H15	105.851
H16	C4	H17	105.826	H18	C5	H19	105.826
H20	C6	H21	105.898	H22	C7	H23	105.898
H24	C8	H25	107.662	H24	C8	H26	107.662
H25	C8	H26	107.409	H27	C9	H28	107.662
H27	C9	H29	107.662	H28	C9	H29	107.409

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.234
2	C	-0.233
3	C	-0.233
4	C	-0.225
5	C	-0.225
6	C	-0.238
7	C	-0.238
8	C	-0.390
9	C	-0.390
10	H	0.117
11	H	0.117
12	H	0.117
13	H	0.117
14	H	0.117
15	H	0.117
16	H	0.116
17	H	0.116
18	H	0.116
19	H	0.116
20	H	0.120
21	H	0.120
22	H	0.120
23	H	0.120
24	H	0.126
25	H	0.127
26	H	0.127
27	H	0.126
28	H	0.127
29	H	0.127

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	-0.048	0.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.021	0.000	0.000
y	0.000	-62.114	0.000
z	0.000	0.000	-61.496

Traceless
	x	y	z
x	1.784	0.000	0.000
y	0.000	-1.356	0.000
z	0.000	0.000	-0.428

Polar
3z²-r²	-0.856
x²-y²	2.093
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	12.732	0.000	0.000
y	0.000	18.564	0.000
z	0.000	0.000	13.116

<r²> (average value of r²) Å²

<r²>	935.696
(<r²>)^1/2	30.589

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: HSEh1PBE/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)