CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-355.033325
Energy at 298.15K	-355.054939
HF Energy	-355.033325
Nuclear repulsion energy	445.596469

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	2988	49.12
2	A₁	3046	2914	49.93
3	A₁	3041	2909	183.06
4	A₁	3033	2902	11.70
5	A₁	3023	2892	1.07
6	A₁	3022	2891	1.33
7	A₁	1516	1450	17.25
8	A₁	1508	1442	1.00
9	A₁	1496	1431	0.09
10	A₁	1490	1426	0.00
11	A₁	1486	1422	0.00
12	A₁	1414	1353	2.75
13	A₁	1414	1353	1.45
14	A₁	1370	1311	0.00
15	A₁	1286	1230	0.01
16	A₁	1166	1115	0.72
17	A₁	1093	1046	0.62
18	A₁	1058	1012	0.37
19	A₁	1034	990	0.27
20	A₁	907	868	1.26
21	A₁	497	475	0.03
22	A₁	289	276	0.01
23	A₁	243	232	0.00
24	A₁	61	58	0.00
25	A₂	3118	2983	0.00
26	A₂	3083	2949	0.00
27	A₂	3063	2931	0.00
28	A₂	3047	2915	0.00
29	A₂	1501	1436	0.00
30	A₂	1346	1288	0.00
31	A₂	1330	1272	0.00
32	A₂	1309	1252	0.00
33	A₂	1230	1177	0.00
34	A₂	1047	1002	0.00
35	A₂	910	870	0.00
36	A₂	780	746	0.00
37	A₂	734	703	0.00
38	A₂	243	233	0.00
39	A₂	163	156	0.00
40	A₂	102	98	0.00
41	A₂	67	64	0.00
42	B₁	3118	2983	131.80
43	B₁	3090	2956	162.45
44	B₁	3074	2941	2.27
45	B₁	3053	2921	0.11
46	B₁	3044	2912	0.04
47	B₁	1501	1436	16.79
48	B₁	1342	1284	0.22
49	B₁	1334	1276	0.78
50	B₁	1271	1216	0.00
51	B₁	1205	1153	0.08
52	B₁	984	941	0.53
53	B₁	838	801	0.99
54	B₁	746	713	1.65
55	B₁	734	702	7.26
56	B₁	243	232	0.00
57	B₁	159	152	0.00
58	B₁	119	114	0.00
59	B₁	45	43	0.00
60	B₂	3123	2988	34.44
61	B₂	3046	2914	49.84
62	B₂	3039	2907	0.13
63	B₂	3027	2896	0.05
64	B₂	3021	2891	0.00
65	B₂	1513	1447	0.94
66	B₂	1501	1436	1.40
67	B₂	1491	1426	0.72
68	B₂	1486	1422	0.00
69	B₂	1417	1356	1.02
70	B₂	1413	1352	3.19
71	B₂	1399	1339	0.30
72	B₂	1330	1272	0.82
73	B₂	1241	1187	0.30
74	B₂	1115	1067	5.94
75	B₂	1091	1044	0.06
76	B₂	1082	1036	0.01
77	B₂	1018	974	0.09
78	B₂	909	870	3.08
79	B₂	458	438	0.10
80	B₂	396	379	0.02
81	B₂	158	151	0.00

Unscaled Zero Point Vibrational Energy (zpe) 60428.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 57811.8 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 mPW1PW91/6-311G**

A	B	C
0.31392	0.01159	0.01139

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

Geometric Data calculated at mPW1PW91/6-311G**

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	2.550	0.358
C5	0.000	-2.550	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	0.876	0.000	1.018
H11	-0.876	0.000	1.018
H12	0.876	1.276	-1.138
H13	-0.876	1.276	-1.138
H14	-0.876	-1.276	-1.138
H15	0.876	-1.276	-1.138
H16	0.876	2.551	1.019
H17	-0.876	2.551	1.019
H18	-0.876	-2.551	1.019
H19	0.876	-2.551	1.019
H20	-0.875	3.826	-1.135
H21	0.875	3.826	-1.135
H22	0.875	-3.826	-1.135
H23	-0.875	-3.826	-1.135
H24	0.000	5.992	-0.253
H25	-0.882	5.138	1.014
H26	0.882	5.138	1.014
H27	0.000	-5.992	-0.253
H28	0.882	-5.138	1.014
H29	-0.882	-5.138	1.014

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		1.5245	1.5245	2.5504	2.5504	3.9167	3.9167	5.0945	5.0945	1.0970	1.0970	2.1520	2.1520	2.1520	2.1520	2.7769	2.7769	2.7769	2.7769	4.1991	4.1991	4.1991	4.1991	6.0232	5.2546	5.2546	6.0232	5.2546	5.2546
C2	1.5245		2.5509	1.5243	3.9160	2.5517	5.1026	3.9118	6.4260	2.1519	2.1519	1.0970	1.0970	2.7770	2.7770	2.1524	2.1524	4.2008	4.2008	2.7756	2.7756	5.2176	5.2176	4.7221	4.2338	4.2338	7.2712	6.6438	6.6438
C3	1.5245	2.5509		3.9160	1.5243	5.1026	2.5517	6.4260	3.9118	2.1519	2.1519	2.7770	2.7770	1.0970	1.0970	4.2008	4.2008	2.1524	2.1524	5.2176	5.2176	2.7756	2.7756	7.2712	6.6438	6.6438	4.7221	4.2338	4.2338
C4	2.5504	1.5243	3.9160		5.1008	1.5247	6.4317	2.5441	7.6449	2.7762	2.7762	2.1518	2.1518	4.2005	4.2005	1.0971	1.0971	5.2179	5.2179	2.1501	2.1501	6.6071	6.6071	3.4957	2.8117	2.8117	8.5644	7.7668	7.7668
C5	2.5504	3.9160	1.5243	5.1008		6.4317	1.5247	7.6449	2.5441	2.7762	2.7762	4.2005	4.2005	2.1518	2.1518	5.2179	5.2179	1.0971	1.0971	6.6071	6.6071	2.1501	2.1501	8.5644	7.7668	7.7668	3.4957	2.8117	2.8117
C6	3.9167	2.5517	5.1026	1.5247	6.4317		7.6543	1.5231	8.9615	4.2005	4.2005	2.7778	2.7778	5.2196	5.2196	2.1515	2.1515	6.6090	6.6090	1.0960	1.0960	7.7312	7.7312	2.1765	2.1718	2.1718	9.8219	9.1310	9.1310
C7	3.9167	5.1026	2.5517	6.4317	1.5247	7.6543		8.9615	1.5231	4.2005	4.2005	5.2196	5.2196	2.7778	2.7778	6.6090	6.6090	2.1515	2.1515	7.7312	7.7312	1.0960	1.0960	9.8219	9.1310	9.1310	2.1765	2.1718	2.1718
C8	5.0945	3.9118	6.4260	2.5441	7.6449	1.5231	8.9615		10.1890	5.2098	5.2098	4.1979	4.1979	6.6044	6.6044	2.7675	2.7675	7.7227	7.7227	2.1537	2.1537	9.0887	9.0887	1.0924	1.0935	1.0935	11.1042	10.2909	10.2909
C9	5.0945	6.4260	3.9118	7.6449	2.5441	8.9615	1.5231	10.1890		5.2098	5.2098	6.6044	6.6044	4.1979	4.1979	7.7227	7.7227	2.7675	2.7675	9.0887	9.0887	2.1537	2.1537	11.1042	10.2909	10.2909	1.0924	1.0935	1.0935
H10	1.0970	2.1519	2.1519	2.7762	2.7762	4.2005	4.2005	5.2098	5.2098		1.7516	2.5053	3.0569	3.0569	2.5053	2.5508	3.0943	3.0943	2.5508	4.7266	4.3903	4.3903	4.7266	6.1878	5.4305	5.1383	6.1878	5.1383	5.4305
H11	1.0970	2.1519	2.1519	2.7762	2.7762	4.2005	4.2005	5.2098	5.2098	1.7516		3.0569	2.5053	2.5053	3.0569	3.0943	2.5508	2.5508	3.0943	4.3903	4.7266	4.7266	4.3903	6.1878	5.1383	5.4305	6.1878	5.4305	5.1383
H12	2.1520	1.0970	2.7770	2.1518	4.2005	2.7778	5.2196	4.1979	6.6044	2.5053	3.0569		1.7517	3.0948	2.5513	2.5057	3.0573	4.7289	4.3926	3.0936	2.5504	5.1017	5.3938	4.8782	4.7585	4.4220	7.3738	6.7655	6.9901
H13	2.1520	1.0970	2.7770	2.1518	4.2005	2.7778	5.2196	4.1979	6.6044	3.0569	2.5053	1.7517		2.5513	3.0948	3.0573	2.5057	4.3926	4.7289	2.5504	3.0936	5.3938	5.1017	4.8782	4.4220	4.7585	7.3738	6.9901	6.7655
H14	2.1520	2.7770	1.0970	4.2005	2.1518	5.2196	2.7778	6.6044	4.1979	3.0569	2.5053	3.0948	2.5513		1.7517	4.7289	4.3926	2.5057	3.0573	5.1017	5.3938	3.0936	2.5504	7.3738	6.7655	6.9901	4.8782	4.7585	4.4220
H15	2.1520	2.7770	1.0970	4.2005	2.1518	5.2196	2.7778	6.6044	4.1979	2.5053	3.0569	2.5513	3.0948	1.7517		4.3926	4.7289	3.0573	2.5057	5.3938	5.1017	2.5504	3.0936	7.3738	6.9901	6.7655	4.8782	4.4220	4.7585
H16	2.7769	2.1524	4.2008	1.0971	5.2179	2.1515	6.6090	2.7675	7.7227	2.5508	3.0943	2.5057	3.0573	4.7289	4.3926		1.7515	5.3939	5.1016	3.0548	2.5032	6.7308	6.9549	3.7720	3.1279	2.5874	8.6815	7.6891	7.8874
H17	2.7769	2.1524	4.2008	1.0971	5.2179	2.1515	6.6090	2.7675	7.7227	3.0943	2.5508	3.0573	2.5057	4.3926	4.7289	1.7515		5.1016	5.3939	2.5032	3.0548	6.9549	6.7308	3.7720	2.5874	3.1279	8.6815	7.8874	7.6891
H18	2.7769	4.2008	2.1524	5.2179	1.0971	6.6090	2.1515	7.7227	2.7675	3.0943	2.5508	4.7289	4.3926	2.5057	3.0573	5.3939	5.1016		1.7515	6.7308	6.9549	3.0548	2.5032	8.6815	7.6891	7.8874	3.7720	3.1279	2.5874
H19	2.7769	4.2008	2.1524	5.2179	1.0971	6.6090	2.1515	7.7227	2.7675	2.5508	3.0943	4.3926	4.7289	3.0573	2.5057	5.1016	5.3939	1.7515		6.9549	6.7308	2.5032	3.0548	8.6815	7.8874	7.6891	3.7720	2.5874	3.1279
H20	4.1991	2.7756	5.2176	2.1501	6.6071	1.0960	7.7312	2.1537	9.0887	4.7266	4.3903	3.0936	2.5504	5.1017	5.3938	3.0548	2.5032	6.7308	6.9549		1.7503	7.8497	7.6521	2.4973	2.5186	3.0709	9.8966	9.3844	9.2185
H21	4.1991	2.7756	5.2176	2.1501	6.6071	1.0960	7.7312	2.1537	9.0887	4.3903	4.7266	2.5504	3.0936	5.3938	5.1017	2.5032	3.0548	6.9549	6.7308	1.7503		7.6521	7.8497	2.4973	3.0709	2.5186	9.8966	9.2185	9.3844
H22	4.1991	5.2176	2.7756	6.6071	2.1501	7.7312	1.0960	9.0887	2.1537	4.3903	4.7266	5.1017	5.3938	3.0936	2.5504	6.7308	6.9549	3.0548	2.5032	7.8497	7.6521		1.7503	9.8966	9.3844	9.2185	2.4973	2.5186	3.0709
H23	4.1991	5.2176	2.7756	6.6071	2.1501	7.7312	1.0960	9.0887	2.1537	4.7266	4.3903	5.3938	5.1017	2.5504	3.0936	6.9549	6.7308	2.5032	3.0548	7.6521	7.8497	1.7503		9.8966	9.2185	9.3844	2.4973	3.0709	2.5186
H24	6.0232	4.7221	7.2712	3.4957	8.5644	2.1765	9.8219	1.0924	11.1042	6.1878	6.1878	4.8782	4.8782	7.3738	7.3738	3.7720	3.7720	8.6815	8.6815	2.4973	2.4973	9.8966	9.8966		1.7646	1.7646	11.9844	11.2371	11.2371
H25	5.2546	4.2338	6.6438	2.8117	7.7668	2.1718	9.1310	1.0935	10.2909	5.4305	5.1383	4.7585	4.4220	6.7655	6.9901	3.1279	2.5874	7.6891	7.8874	2.5186	3.0709	9.3844	9.2185	1.7646		1.7635	11.2371	10.4267	10.2765
H26	5.2546	4.2338	6.6438	2.8117	7.7668	2.1718	9.1310	1.0935	10.2909	5.1383	5.4305	4.4220	4.7585	6.9901	6.7655	2.5874	3.1279	7.8874	7.6891	3.0709	2.5186	9.2185	9.3844	1.7646	1.7635		11.2371	10.2765	10.4267
H27	6.0232	7.2712	4.7221	8.5644	3.4957	9.8219	2.1765	11.1042	1.0924	6.1878	6.1878	7.3738	7.3738	4.8782	4.8782	8.6815	8.6815	3.7720	3.7720	9.8966	9.8966	2.4973	2.4973	11.9844	11.2371	11.2371		1.7646	1.7646
H28	5.2546	6.6438	4.2338	7.7668	2.8117	9.1310	2.1718	10.2909	1.0935	5.1383	5.4305	6.7655	6.9901	4.7585	4.4220	7.6891	7.8874	3.1279	2.5874	9.3844	9.2185	2.5186	3.0709	11.2371	10.4267	10.2765	1.7646		1.7635
H29	5.2546	6.6438	4.2338	7.7668	2.8117	9.1310	2.1718	10.2909	1.0935	5.4305	5.1383	6.9901	6.7655	4.4220	4.7585	7.8874	7.6891	2.5874	3.1279	9.2185	9.3844	3.0709	2.5186	11.2371	10.2765	10.4267	1.7646	1.7635

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.548	C1	C2	H12	109.266
C1	C2	H13	109.266	C1	C3	C5	113.548
C1	C3	H14	109.266	C1	C3	H15	109.266
C2	C1	C3	113.578	C2	C1	H10	109.259
C2	C1	H11	109.259	C2	C4	C6	113.623
C2	C4	H16	109.300	C2	C4	H17	109.300
C3	C1	H10	109.259	C3	C1	H11	109.259
C3	C5	C7	113.623	C3	C5	H18	109.300
C3	C5	H19	109.300	C4	C2	H12	109.264
C4	C2	H13	109.264	C4	C6	C8	113.180
C4	C6	H20	109.160	C4	C6	H21	109.160
C5	C3	H14	109.264	C5	C3	H15	109.264
C5	C7	C9	113.180	C5	C7	H22	109.160
C5	C7	H23	109.160	C6	C4	H16	109.204
C6	C4	H17	109.204	C6	C8	H24	111.586
C6	C8	H25	111.137	C6	C8	H26	111.137
C7	C5	H14	96.661	C7	C5	H15	96.661
C7	C9	H27	111.586	C7	C9	H28	111.137
C7	C9	H29	111.137	C8	C6	H20	109.554
C8	C6	H21	109.554	C9	C7	H22	109.554
C9	C7	H23	109.554	H10	C1	H11	105.944
H12	C2	H13	105.953	H14	C3	H15	105.953
H16	C4	H17	105.924	H18	C5	H19	105.924
H20	C6	H21	105.978	H22	C7	H23	105.978
H24	C8	H25	107.656	H24	C8	H26	107.656
H25	C8	H26	107.477	H27	C9	H28	107.656
H27	C9	H29	107.656	H28	C9	H29	107.477

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.239
2	C	-0.238
3	C	-0.238
4	C	-0.241
5	C	-0.241
6	C	-0.266
7	C	-0.266
8	C	-0.327
9	C	-0.327
10	H	0.120
11	H	0.120
12	H	0.119
13	H	0.119
14	H	0.119
15	H	0.119
16	H	0.119
17	H	0.119
18	H	0.119
19	H	0.119
20	H	0.121
21	H	0.121
22	H	0.121
23	H	0.121
24	H	0.120
25	H	0.116
26	H	0.116
27	H	0.120
28	H	0.116
29	H	0.116

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	-0.069	0.069
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.518	0.000	0.000
y	0.000	-63.123	0.000
z	0.000	0.000	-62.455

Traceless
	x	y	z
x	2.271	0.000	0.000
y	0.000	-1.637	0.000
z	0.000	0.000	-0.635

Polar
3z²-r²	-1.270
x²-y²	2.605
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	13.344	0.000	0.000
y	0.000	19.895	0.000
z	0.000	0.000	14.147

<r²> (average value of r²) Å²

<r²>	936.079
(<r²>)^1/2	30.595

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)