CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-353.931855
Energy at 298.15K
HF Energy	-352.504284
Nuclear repulsion energy	445.116755

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.31297	0.01156	0.01136

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.277	-0.480
C3	0.000	-1.277	-0.480
C4	0.000	2.555	0.360
C5	0.000	-2.555	0.360
C6	0.000	3.833	-0.479
C7	0.000	-3.833	-0.479
C8	0.000	5.103	0.371
C9	0.000	-5.103	0.371
H10	0.877	0.000	1.016
H11	-0.877	0.000	1.016
H12	0.877	1.277	-1.135
H13	-0.877	1.277	-1.135
H14	-0.877	-1.277	-1.135
H15	0.877	-1.277	-1.135
H16	0.877	2.555	1.016
H17	-0.877	2.555	1.016
H18	-0.877	-2.555	1.016
H19	0.877	-2.555	1.016
H20	-0.876	3.831	-1.133
H21	0.876	3.831	-1.133
H22	0.876	-3.831	-1.133
H23	-0.876	-3.831	-1.133
H24	0.000	5.998	-0.251
H25	-0.881	5.139	1.013
H26	0.881	5.139	1.013
H27	0.000	-5.998	-0.251
H28	0.881	-5.139	1.013
H29	-0.881	-5.139	1.013

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		1.5291	1.5291	2.5546	2.5546	3.9236	3.9236	5.1028	5.1028	1.0946	1.0946	2.1536	2.1536	2.1536	2.1536	2.7794	2.7794	2.7794	2.7794	4.2038	4.2038	4.2038	4.2038	6.0287	5.2552	5.2552	6.0287	5.2552	5.2552
C2	1.5291		2.5548	1.5289	3.9231	2.5554	5.1102	3.9190	6.4367	2.1536	2.1536	1.0946	1.0946	2.7794	2.7794	2.1536	2.1536	4.2062	4.2062	2.7772	2.7772	5.2236	5.2236	4.7259	4.2335	4.2335	7.2787	6.6470	6.6470
C3	1.5291	2.5548		3.9231	1.5289	5.1102	2.5554	6.4367	3.9190	2.1536	2.1536	2.7794	2.7794	1.0946	1.0946	4.2062	4.2062	2.1536	2.1536	5.2236	5.2236	2.7772	2.7772	7.2787	6.6470	6.6470	4.7259	4.2335	4.2335
C4	2.5546	1.5289	3.9231		5.1092	1.5290	6.4423	2.5482	7.6574	2.7793	2.7793	2.1534	2.1534	4.2059	4.2059	1.0946	1.0946	5.2254	5.2254	2.1507	2.1507	6.6158	6.6158	3.4968	2.8079	2.8079	8.5741	7.7719	7.7719
C5	2.5546	3.9231	1.5289	5.1092		6.4423	1.5290	7.6574	2.5482	2.7793	2.7793	4.2059	4.2059	2.1534	2.1534	5.2254	5.2254	1.0946	1.0946	6.6158	6.6158	2.1507	2.1507	8.5741	7.7719	7.7719	3.4968	2.8079	2.8079
C6	3.9236	2.5554	5.1102	1.5290	6.4423		7.6655	1.5283	8.9759	4.2062	4.2062	2.7803	2.7803	5.2262	5.2262	2.1530	2.1530	6.6185	6.6185	1.0933	1.0933	7.7410	7.7410	2.1769	2.1703	2.1703	9.8331	9.1380	9.1380
C7	3.9236	5.1102	2.5554	6.4423	1.5290	7.6655		8.9759	1.5283	4.2062	4.2062	5.2262	5.2262	2.7803	2.7803	6.6185	6.6185	2.1530	2.1530	7.7410	7.7410	1.0933	1.0933	9.8331	9.1380	9.1380	2.1769	2.1703	2.1703
C8	5.1028	3.9190	6.4367	2.5482	7.6574	1.5283	8.9759		10.2056	5.2175	5.2175	4.2039	4.2039	6.6140	6.6140	2.7705	2.7705	7.7345	7.7345	2.1562	2.1562	9.1015	9.1015	1.0898	1.0908	1.0908	11.1179	10.3001	10.3001
C9	5.1028	6.4367	3.9190	7.6574	2.5482	8.9759	1.5283	10.2056		5.2175	5.2175	6.6140	6.6140	4.2039	4.2039	7.7345	7.7345	2.7705	2.7705	9.1015	9.1015	2.1562	2.1562	11.1179	10.3001	10.3001	1.0898	1.0908	1.0908
H10	1.0946	2.1536	2.1536	2.7793	2.7793	4.2062	4.2062	5.2175	5.2175		1.7536	2.5017	3.0551	3.0551	2.5017	2.5548	3.0987	3.0987	2.5548	4.7290	4.3922	4.3922	4.7290	6.1923	5.4318	5.1395	6.1923	5.1395	5.4318
H11	1.0946	2.1536	2.1536	2.7793	2.7793	4.2062	4.2062	5.2175	5.2175	1.7536		3.0551	2.5017	2.5017	3.0551	3.0987	2.5548	2.5548	3.0987	4.3922	4.7290	4.7290	4.3922	6.1923	5.1395	5.4318	6.1923	5.4318	5.1395
H12	2.1536	1.0946	2.7794	2.1534	4.2059	2.7803	5.2262	4.2039	6.6140	2.5017	3.0551		1.7537	3.0987	2.5547	2.5018	3.0551	4.7316	4.3947	3.0970	2.5533	5.1080	5.4004	4.8819	4.7563	4.4195	7.3809	6.7670	6.9916
H13	2.1536	1.0946	2.7794	2.1534	4.2059	2.7803	5.2262	4.2039	6.6140	3.0551	2.5017	1.7537		2.5547	3.0987	3.0551	2.5018	4.3947	4.7316	2.5533	3.0970	5.4004	5.1080	4.8819	4.4195	4.7563	7.3809	6.9916	6.7670
H14	2.1536	2.7794	1.0946	4.2059	2.1534	5.2262	2.7803	6.6140	4.2039	3.0551	2.5017	3.0987	2.5547		1.7537	4.7316	4.3947	2.5018	3.0551	5.1080	5.4004	3.0970	2.5533	7.3809	6.7670	6.9916	4.8819	4.7563	4.4195
H15	2.1536	2.7794	1.0946	4.2059	2.1534	5.2262	2.7803	6.6140	4.2039	2.5017	3.0551	2.5547	3.0987	1.7537		4.3947	4.7316	3.0551	2.5018	5.4004	5.1080	2.5533	3.0970	7.3809	6.9916	6.7670	4.8819	4.4195	4.7563
H16	2.7794	2.1536	4.2062	1.0946	5.2254	2.1530	6.6185	2.7705	7.7345	2.5548	3.0987	2.5018	3.0551	4.7316	4.3947		1.7533	5.4021	5.1097	3.0523	2.4991	6.7374	6.9616	3.7716	3.1258	2.5846	8.6901	7.6943	7.8926
H17	2.7794	2.1536	4.2062	1.0946	5.2254	2.1530	6.6185	2.7705	7.7345	3.0987	2.5548	3.0551	2.5018	4.3947	4.7316	1.7533		5.1097	5.4021	2.4991	3.0523	6.9616	6.7374	3.7716	2.5846	3.1258	8.6901	7.8926	7.6943
H18	2.7794	4.2062	2.1536	5.2254	1.0946	6.6185	2.1530	7.7345	2.7705	3.0987	2.5548	4.7316	4.3947	2.5018	3.0551	5.4021	5.1097		1.7533	6.7374	6.9616	3.0523	2.4991	8.6901	7.6943	7.8926	3.7716	3.1258	2.5846
H19	2.7794	4.2062	2.1536	5.2254	1.0946	6.6185	2.1530	7.7345	2.7705	2.5548	3.0987	4.3947	4.7316	3.0551	2.5018	5.1097	5.4021	1.7533		6.9616	6.7374	2.4991	3.0523	8.6901	7.8926	7.6943	3.7716	2.5846	3.1258
H20	4.2038	2.7772	5.2236	2.1507	6.6158	1.0933	7.7410	2.1562	9.1015	4.7290	4.3922	3.0970	2.5533	5.1080	5.4004	3.0523	2.4991	6.7374	6.9616		1.7518	7.8591	7.6613	2.4984	2.5139	3.0671	9.9067	9.3892	9.2233
H21	4.2038	2.7772	5.2236	2.1507	6.6158	1.0933	7.7410	2.1562	9.1015	4.3922	4.7290	2.5533	3.0970	5.4004	5.1080	2.4991	3.0523	6.9616	6.7374	1.7518		7.6613	7.8591	2.4984	3.0671	2.5139	9.9067	9.2233	9.3892
H22	4.2038	5.2236	2.7772	6.6158	2.1507	7.7410	1.0933	9.1015	2.1562	4.3922	4.7290	5.1080	5.4004	3.0970	2.5533	6.7374	6.9616	3.0523	2.4991	7.8591	7.6613		1.7518	9.9067	9.3892	9.2233	2.4984	2.5139	3.0671
H23	4.2038	5.2236	2.7772	6.6158	2.1507	7.7410	1.0933	9.1015	2.1562	4.7290	4.3922	5.4004	5.1080	2.5533	3.0970	6.9616	6.7374	2.4991	3.0523	7.6613	7.8591	1.7518		9.9067	9.2233	9.3892	2.4984	3.0671	2.5139
H24	6.0287	4.7259	7.2787	3.4968	8.5741	2.1769	9.8331	1.0898	11.1179	6.1923	6.1923	4.8819	4.8819	7.3809	7.3809	3.7716	3.7716	8.6901	8.6901	2.4984	2.4984	9.9067	9.9067		1.7636	1.7636	11.9953	11.2432	11.2432
H25	5.2552	4.2335	6.6470	2.8079	7.7719	2.1703	9.1380	1.0908	10.3001	5.4318	5.1395	4.7563	4.4195	6.7670	6.9916	3.1258	2.5846	7.6943	7.8926	2.5139	3.0671	9.3892	9.2233	1.7636		1.7624	11.2432	10.4289	10.2789
H26	5.2552	4.2335	6.6470	2.8079	7.7719	2.1703	9.1380	1.0908	10.3001	5.1395	5.4318	4.4195	4.7563	6.9916	6.7670	2.5846	3.1258	7.8926	7.6943	3.0671	2.5139	9.2233	9.3892	1.7636	1.7624		11.2432	10.2789	10.4289
H27	6.0287	7.2787	4.7259	8.5741	3.4968	9.8331	2.1769	11.1179	1.0898	6.1923	6.1923	7.3809	7.3809	4.8819	4.8819	8.6901	8.6901	3.7716	3.7716	9.9067	9.9067	2.4984	2.4984	11.9953	11.2432	11.2432		1.7636	1.7636
H28	5.2552	6.6470	4.2335	7.7719	2.8079	9.1380	2.1703	10.3001	1.0908	5.1395	5.4318	6.7670	6.9916	4.7563	4.4195	7.6943	7.8926	3.1258	2.5846	9.3892	9.2233	2.5139	3.0671	11.2432	10.4289	10.2789	1.7636		1.7624
H29	5.2552	6.6470	4.2335	7.7719	2.8079	9.1380	2.1703	10.3001	1.0908	5.4318	5.1395	6.9916	6.7670	4.4195	4.7563	7.8926	7.6943	2.5846	3.1258	9.2233	9.3892	3.0671	2.5139	11.2432	10.2789	10.4289	1.7636	1.7624

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.310	C1	C2	H12	109.210
C1	C2	H13	109.210	C1	C3	C5	113.310
C1	C3	H14	109.210	C1	C3	H15	109.210
C2	C1	C3	113.307	C2	C1	H10	109.213
C2	C1	H11	109.213	C2	C4	C6	113.374
C2	C4	H16	109.228	C2	C4	H17	109.228
C3	C1	H10	109.213	C3	C1	H11	109.213
C3	C5	C7	113.374	C3	C5	H18	109.228
C3	C5	H19	109.228	C4	C2	H12	109.210
C4	C2	H13	109.210	C4	C6	C8	112.916
C4	C6	H20	109.075	C4	C6	H21	109.075
C5	C3	H14	109.210	C5	C3	H15	109.210
C5	C7	C9	112.916	C5	C7	H22	109.075
C5	C7	H23	109.075	C6	C4	H16	109.175
C6	C4	H17	109.175	C6	C8	H24	111.395
C6	C8	H25	110.810	C6	C8	H26	110.810
C7	C5	H14	96.587	C7	C5	H15	96.587
C7	C9	H27	111.395	C7	C9	H28	110.810
C7	C9	H29	110.810	C8	C6	H20	109.544
C8	C6	H21	109.544	C9	C7	H22	109.544
C9	C7	H23	109.544	H10	C1	H11	106.455
H12	C2	H13	106.463	H14	C3	H15	106.463
H16	C4	H17	106.426	H18	C5	H19	106.426
H20	C6	H21	106.481	H22	C7	H23	106.481
H24	C8	H25	107.952	H24	C8	H26	107.952
H25	C8	H26	107.780	H27	C9	H28	107.952
H27	C9	H29	107.952	H28	C9	H29	107.780

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP3/6-31+G**

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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All results from a given calculation for C9H20 (Nonane)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)