CCCBDB calculation results Page

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

Energy calculated at MP4/6-311G**

	hartrees
Energy at 0K	-354.103913
Energy at 298.15K
HF Energy	-352.557431
Nuclear repulsion energy	443.302043

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 MP4/6-311G**

Rotational Constants (cm^-1) from geometry optimized at MP4/6-311G**

A	B	C
0.30902	0.01149	0.01129

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

Geometric Data calculated at MP4/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.361
C2	0.000	1.281	-0.484
C3	0.000	-1.281	-0.484
C4	0.000	2.562	0.361
C5	0.000	-2.562	0.361
C6	0.000	3.845	-0.481
C7	0.000	-3.845	-0.481
C8	0.000	5.118	0.375
C9	0.000	-5.118	0.375
H10	0.884	0.000	1.020
H11	-0.884	0.000	1.020
H12	0.884	1.281	-1.142
H13	-0.884	1.281	-1.142
H14	-0.884	-1.281	-1.142
H15	0.884	-1.281	-1.142
H16	0.883	2.562	1.020
H17	-0.883	2.562	1.020
H18	-0.883	-2.562	1.020
H19	0.883	-2.562	1.020
H20	-0.883	3.841	-1.139
H21	0.883	3.841	-1.139
H22	0.883	-3.841	-1.139
H23	-0.883	-3.841	-1.139
H24	0.000	6.021	-0.249
H25	-0.888	5.151	1.021
H26	0.888	5.151	1.021
H27	0.000	-6.021	-0.249
H28	0.888	-5.151	1.021
H29	-0.888	-5.151	1.021

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		1.5348	1.5348	2.5621	2.5621	3.9362	3.9362	5.1184	5.1184	1.1022	1.1022	2.1639	2.1639	2.1639	2.1639	2.7887	2.7887	2.7887	2.7887	4.2174	4.2174	4.2174	4.2174	6.0519	5.2689	5.2689	6.0519	5.2689	5.2689
C2	1.5348		2.5625	1.5345	3.9351	2.5637	5.1262	3.9322	6.4570	2.1641	2.1641	1.1021	1.1021	2.7892	2.7892	2.1637	2.1637	4.2202	4.2202	2.7862	2.7862	5.2393	5.2393	4.7456	4.2463	4.2463	7.3060	6.6657	6.6657
C3	1.5348	2.5625		3.9351	1.5345	5.1262	2.5637	6.4570	3.9322	2.1641	2.1641	2.7892	2.7892	1.1021	1.1021	4.2202	4.2202	2.1637	2.1637	5.2393	5.2393	2.7862	2.7862	7.3060	6.6657	6.6657	4.7456	4.2463	4.2463
C4	2.5621	1.5345	3.9351		5.1243	1.5348	6.4623	2.5563	7.6805	2.7891	2.7891	2.1640	2.1640	4.2203	4.2203	1.1022	1.1022	5.2409	5.2409	2.1601	2.1601	6.6359	6.6359	3.5123	2.8157	2.8157	8.6048	7.7925	7.7925
C5	2.5621	3.9351	1.5345	5.1243		6.4623	1.5348	7.6805	2.5563	2.7891	2.7891	4.2203	4.2203	2.1640	2.1640	5.2409	5.2409	1.1022	1.1022	6.6359	6.6359	2.1601	2.1601	8.6048	7.7925	7.7925	3.5123	2.8157	2.8157
C6	3.9362	2.5637	5.1262	1.5348	6.4623		7.6899	1.5348	9.0042	4.2212	4.2212	2.7914	2.7914	5.2434	5.2434	2.1638	2.1638	6.6392	6.6392	1.1007	1.1007	7.7648	7.7648	2.1884	2.1800	2.1800	9.8687	9.1641	9.1641
C7	3.9362	5.1262	2.5637	6.4623	1.5348	7.6899		9.0042	1.5348	4.2212	4.2212	5.2434	5.2434	2.7914	2.7914	6.6392	6.6392	2.1638	2.1638	7.7648	7.7648	1.1007	1.1007	9.8687	9.1641	9.1641	2.1884	2.1800	2.1800
C8	5.1184	3.9322	6.4570	2.5563	7.6805	1.5348	9.0042		10.2367	5.2339	5.2339	4.2202	4.2202	6.6360	6.6360	2.7808	2.7808	7.7575	7.7575	2.1686	2.1686	9.1297	9.1297	1.0976	1.0983	1.0983	11.1569	10.3283	10.3283
C9	5.1184	6.4570	3.9322	7.6805	2.5563	9.0042	1.5348	10.2367		5.2339	5.2339	6.6360	6.6360	4.2202	4.2202	7.7575	7.7575	2.7808	2.7808	9.1297	9.1297	2.1686	2.1686	11.1569	10.3283	10.3283	1.0976	1.0983	1.0983
H10	1.1022	2.1641	2.1641	2.7891	2.7891	4.2212	4.2212	5.2339	5.2339		1.7676	2.5131	3.0724	3.0724	2.5131	2.5616	3.1121	3.1121	2.5616	4.7473	4.4064	4.4064	4.7473	6.2164	5.4476	5.1514	6.2164	5.1514	5.4476
H11	1.1022	2.1641	2.1641	2.7891	2.7891	4.2212	4.2212	5.2339	5.2339	1.7676		3.0724	2.5131	2.5131	3.0724	3.1121	2.5616	2.5616	3.1121	4.4064	4.7473	4.7473	4.4064	6.2164	5.1514	5.4476	6.2164	5.4476	5.1514
H12	2.1639	1.1021	2.7892	2.1640	4.2203	2.7914	5.2434	4.2202	6.6360	2.5131	3.0724		1.7674	3.1125	2.5620	2.5132	3.0723	4.7503	4.4093	3.1107	2.5605	5.1225	5.4185	4.9038	4.7748	4.4340	7.4094	6.7865	7.0139
H13	2.1639	1.1021	2.7892	2.1640	4.2203	2.7914	5.2434	4.2202	6.6360	3.0724	2.5131	1.7674		2.5620	3.1125	3.0723	2.5132	4.4093	4.7503	2.5605	3.1107	5.4185	5.1225	4.9038	4.4340	4.7748	7.4094	7.0139	6.7865
H14	2.1639	2.7892	1.1021	4.2203	2.1640	5.2434	2.7914	6.6360	4.2202	3.0724	2.5131	3.1125	2.5620		1.7674	4.7503	4.4093	2.5132	3.0723	5.1225	5.4185	3.1107	2.5605	7.4094	6.7865	7.0139	4.9038	4.7748	4.4340
H15	2.1639	2.7892	1.1021	4.2203	2.1640	5.2434	2.7914	6.6360	4.2202	2.5131	3.0724	2.5620	3.1125	1.7674		4.4093	4.7503	3.0723	2.5132	5.4185	5.1225	2.5605	3.1107	7.4094	7.0139	6.7865	4.9038	4.4340	4.7748
H16	2.7887	2.1637	4.2202	1.1022	5.2409	2.1638	6.6392	2.7808	7.7575	2.5616	3.1121	2.5132	3.0723	4.7503	4.4093		1.7669	5.4194	5.1232	3.0690	2.5098	6.7573	6.9843	3.7893	3.1377	2.5898	8.7208	7.7130	7.9138
H17	2.7887	2.1637	4.2202	1.1022	5.2409	2.1638	6.6392	2.7808	7.7575	3.1121	2.5616	3.0723	2.5132	4.4093	4.7503	1.7669		5.1232	5.4194	2.5098	3.0690	6.9843	6.7573	3.7893	2.5898	3.1377	8.7208	7.9138	7.7130
H18	2.7887	4.2202	2.1637	5.2409	1.1022	6.6392	2.1638	7.7575	2.7808	3.1121	2.5616	4.7503	4.4093	2.5132	3.0723	5.4194	5.1232		1.7669	6.7573	6.9843	3.0690	2.5098	8.7208	7.7130	7.9138	3.7893	3.1377	2.5898
H19	2.7887	4.2202	2.1637	5.2409	1.1022	6.6392	2.1638	7.7575	2.7808	2.5616	3.1121	4.4093	4.7503	3.0723	2.5132	5.1232	5.4194	1.7669		6.9843	6.7573	2.5098	3.0690	8.7208	7.9138	7.7130	3.7893	2.5898	3.1377
H20	4.2174	2.7862	5.2393	2.1601	6.6359	1.1007	7.7648	2.1686	9.1297	4.7473	4.4064	3.1107	2.5605	5.1225	5.4185	3.0690	2.5098	6.7573	6.9843		1.7655	7.8832	7.6829	2.5143	2.5261	3.0849	9.9418	9.4166	9.2486
H21	4.2174	2.7862	5.2393	2.1601	6.6359	1.1007	7.7648	2.1686	9.1297	4.4064	4.7473	2.5605	3.1107	5.4185	5.1225	2.5098	3.0690	6.9843	6.7573	1.7655		7.6829	7.8832	2.5143	3.0849	2.5261	9.9418	9.2486	9.4166
H22	4.2174	5.2393	2.7862	6.6359	2.1601	7.7648	1.1007	9.1297	2.1686	4.4064	4.7473	5.1225	5.4185	3.1107	2.5605	6.7573	6.9843	3.0690	2.5098	7.8832	7.6829		1.7655	9.9418	9.4166	9.2486	2.5143	2.5261	3.0849
H23	4.2174	5.2393	2.7862	6.6359	2.1601	7.7648	1.1007	9.1297	2.1686	4.7473	4.4064	5.4185	5.1225	2.5605	3.1107	6.9843	6.7573	2.5098	3.0690	7.6829	7.8832	1.7655		9.9418	9.2486	9.4166	2.5143	3.0849	2.5261
H24	6.0519	4.7456	7.3060	3.5123	8.6048	2.1884	9.8687	1.0976	11.1569	6.2164	6.2164	4.9038	4.9038	7.4094	7.4094	3.7893	3.7893	8.7208	8.7208	2.5143	2.5143	9.9418	9.9418		1.7769	1.7769	12.0420	11.2794	11.2794
H25	5.2689	4.2463	6.6657	2.8157	7.7925	2.1800	9.1641	1.0983	10.3283	5.4476	5.1514	4.7748	4.4340	6.7865	7.0139	3.1377	2.5898	7.7130	7.9138	2.5261	3.0849	9.4166	9.2486	1.7769		1.7759	11.2794	10.4548	10.3028
H26	5.2689	4.2463	6.6657	2.8157	7.7925	2.1800	9.1641	1.0983	10.3283	5.1514	5.4476	4.4340	4.7748	7.0139	6.7865	2.5898	3.1377	7.9138	7.7130	3.0849	2.5261	9.2486	9.4166	1.7769	1.7759		11.2794	10.3028	10.4548
H27	6.0519	7.3060	4.7456	8.6048	3.5123	9.8687	2.1884	11.1569	1.0976	6.2164	6.2164	7.4094	7.4094	4.9038	4.9038	8.7208	8.7208	3.7893	3.7893	9.9418	9.9418	2.5143	2.5143	12.0420	11.2794	11.2794		1.7769	1.7769
H28	5.2689	6.6657	4.2463	7.7925	2.8157	9.1641	2.1800	10.3283	1.0983	5.1514	5.4476	6.7865	7.0139	4.7748	4.4340	7.7130	7.9138	3.1377	2.5898	9.4166	9.2486	2.5261	3.0849	11.2794	10.4548	10.3028	1.7769		1.7759
H29	5.2689	6.6657	4.2463	7.7925	2.8157	9.1641	2.1800	10.3283	1.0983	5.4476	5.1514	7.0139	6.7865	4.4340	4.7748	7.9138	7.7130	2.5898	3.1377	9.2486	9.4166	3.0849	2.5261	11.2794	10.3028	10.4548	1.7769	1.7759

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.182	C1	C2	H12	109.198
C1	C2	H13	109.198	C1	C3	C5	113.182
C1	C3	H14	109.198	C1	C3	H15	109.198
C2	C1	C3	113.188	C2	C1	H10	109.206
C2	C1	H11	109.206	C2	C4	C6	113.293
C2	C4	H16	109.199	C2	C4	H17	109.199
C3	C1	H10	109.206	C3	C1	H11	109.206
C3	C5	C7	113.293	C3	C5	H18	109.199
C3	C5	H19	109.199	C4	C2	H12	109.221
C4	C2	H13	109.221	C4	C6	C8	112.769
C4	C6	H20	108.981	C4	C6	H21	108.981
C5	C3	H14	109.221	C5	C3	H15	109.221
C5	C7	C9	112.769	C5	C7	H22	108.981
C5	C7	H23	108.981	C6	C4	H16	109.184
C6	C4	H17	109.184	C6	C8	H24	111.390
C6	C8	H25	110.677	C6	C8	H26	110.677
C7	C5	H14	96.513	C7	C5	H15	96.513
C7	C9	H27	111.390	C7	C9	H28	110.677
C7	C9	H29	110.677	C8	C6	H20	109.640
C8	C6	H21	109.640	C9	C7	H22	109.640
C9	C7	H23	109.640	H10	C1	H11	106.620
H12	C2	H13	106.610	H14	C3	H15	106.610
H16	C4	H17	106.561	H18	C5	H19	106.561
H20	C6	H21	106.639	H22	C7	H23	106.639
H24	C8	H25	108.037	H24	C8	H26	108.037
H25	C8	H26	107.895	H27	C9	H28	108.037
H27	C9	H29	108.037	H28	C9	H29	107.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: MP4/6-311G**

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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All results from a given calculation for C9H20 (Nonane)

using model chemistry: MP4/6-311G**

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)