CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVTZ

	hartrees
Energy at 0K	-354.287973
Energy at 298.15K
HF Energy	-352.594143
Nuclear repulsion energy	445.769269

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 QCISD/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at QCISD/cc-pVTZ

A	B	C
0.31258	0.01161	0.01141

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

Geometric Data calculated at QCISD/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.360
C2	0.000	1.274	-0.480
C3	0.000	-1.274	-0.480
C4	0.000	2.549	0.359
C5	0.000	-2.549	0.359
C6	0.000	3.824	-0.480
C7	0.000	-3.824	-0.480
C8	0.000	5.090	0.372
C9	0.000	-5.090	0.372
H10	0.876	0.000	1.017
H11	-0.876	0.000	1.017
H12	0.876	1.274	-1.137
H13	-0.876	1.274	-1.137
H14	-0.876	-1.274	-1.137
H15	0.876	-1.274	-1.137
H16	0.876	2.549	1.017
H17	-0.876	2.549	1.017
H18	-0.876	-2.549	1.017
H19	0.876	-2.549	1.017
H20	-0.875	3.822	-1.136
H21	0.875	3.822	-1.136
H22	0.875	-3.822	-1.136
H23	-0.875	-3.822	-1.136
H24	0.000	5.989	-0.245
H25	-0.881	5.126	1.016
H26	0.881	5.126	1.016
H27	0.000	-5.989	-0.245
H28	0.881	-5.126	1.016
H29	-0.881	-5.126	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		1.5262	1.5262	2.5487	2.5487	3.9147	3.9147	5.0901	5.0901	1.0951	1.0951	2.1522	2.1522	2.1522	2.1522	2.7746	2.7746	2.7746	2.7746	4.1963	4.1963	4.1963	4.1963	6.0197	5.2426	5.2426	6.0197	5.2426	5.2426
C2	1.5262		2.5488	1.5261	3.9142	2.5493	5.0981	3.9097	6.4213	2.1523	2.1523	1.0951	1.0951	2.7740	2.7740	2.1527	2.1527	4.1988	4.1988	2.7723	2.7723	5.2123	5.2123	4.7207	4.2251	4.2251	7.2674	6.6319	6.6319
C3	1.5262	2.5488		3.9142	1.5261	5.0981	2.5493	6.4213	3.9097	2.1523	2.1523	2.7740	2.7740	1.0951	1.0951	4.1988	4.1988	2.1527	2.1527	5.2123	5.2123	2.7723	2.7723	7.2674	6.6319	6.6319	4.7207	4.2251	4.2251
C4	2.5487	1.5261	3.9142		5.0973	1.5264	6.4274	2.5415	7.6388	2.7740	2.7740	2.1521	2.1521	4.1980	4.1980	1.0952	1.0952	5.2143	5.2143	2.1501	2.1501	6.6020	6.6020	3.4933	2.8020	2.8020	8.5593	7.7532	7.7532
C5	2.5487	3.9142	1.5261	5.0973		6.4274	1.5264	7.6388	2.5415	2.7740	2.7740	4.1980	4.1980	2.1521	2.1521	5.2143	5.2143	1.0952	1.0952	6.6020	6.6020	2.1501	2.1501	8.5593	7.7532	7.7532	3.4933	2.8020	2.8020
C6	3.9147	2.5493	5.0981	1.5264	6.4274		7.6473	1.5262	8.9544	4.1985	4.1985	2.7747	2.7747	5.2143	5.2143	2.1519	2.1519	6.6047	6.6047	1.0939	1.0939	7.7234	7.7234	2.1782	2.1702	2.1702	9.8157	9.1167	9.1167
C7	3.9147	5.0981	2.5493	6.4274	1.5264	7.6473		8.9544	1.5262	4.1985	4.1985	5.2143	5.2143	2.7747	2.7747	6.6047	6.6047	2.1519	2.1519	7.7234	7.7234	1.0939	1.0939	9.8157	9.1167	9.1167	2.1782	2.1702	2.1702
C8	5.0901	3.9097	6.4213	2.5415	7.6388	1.5262	8.9544		10.1802	5.2050	5.2050	4.1959	4.1959	6.5994	6.5994	2.7637	2.7637	7.7165	7.7165	2.1559	2.1559	9.0809	9.0809	1.0907	1.0918	1.0918	11.0965	10.2745	10.2745
C9	5.0901	6.4213	3.9097	7.6388	2.5415	8.9544	1.5262	10.1802		5.2050	5.2050	6.5994	6.5994	4.1959	4.1959	7.7165	7.7165	2.7637	2.7637	9.0809	9.0809	2.1559	2.1559	11.0965	10.2745	10.2745	1.0907	1.0918	1.0918
H10	1.0951	2.1523	2.1523	2.7740	2.7740	4.1985	4.1985	5.2050	5.2050		1.7520	2.5028	3.0551	3.0551	2.5028	2.5494	3.0933	3.0933	2.5494	4.7230	4.3863	4.3863	4.7230	6.1831	5.4190	5.1262	6.1831	5.1262	5.4190
H11	1.0951	2.1523	2.1523	2.7740	2.7740	4.1985	4.1985	5.2050	5.2050	1.7520		3.0551	2.5028	2.5028	3.0551	3.0933	2.5494	2.5494	3.0933	4.3863	4.7230	4.7230	4.3863	6.1831	5.1262	5.4190	6.1831	5.4190	5.1262
H12	2.1522	1.0951	2.7740	2.1521	4.1980	2.7747	5.2143	4.1959	6.5994	2.5028	3.0551		1.7520	3.0927	2.5486	2.5032	3.0554	4.7255	4.3887	3.0915	2.5476	5.0962	5.3887	4.8778	4.7498	4.4129	7.3703	6.7530	6.9779
H13	2.1522	1.0951	2.7740	2.1521	4.1980	2.7747	5.2143	4.1959	6.5994	3.0551	2.5028	1.7520		2.5486	3.0927	3.0554	2.5032	4.3887	4.7255	2.5476	3.0915	5.3887	5.0962	4.8778	4.4129	4.7498	7.3703	6.9779	6.7530
H14	2.1522	2.7740	1.0951	4.1980	2.1521	5.2143	2.7747	6.5994	4.1959	3.0551	2.5028	3.0927	2.5486		1.7520	4.7255	4.3887	2.5032	3.0554	5.0962	5.3887	3.0915	2.5476	7.3703	6.7530	6.9779	4.8778	4.7498	4.4129
H15	2.1522	2.7740	1.0951	4.1980	2.1521	5.2143	2.7747	6.5994	4.1959	2.5028	3.0551	2.5486	3.0927	1.7520		4.3887	4.7255	3.0554	2.5032	5.3887	5.0962	2.5476	3.0915	7.3703	6.9779	6.7530	4.8778	4.4129	4.7498
H16	2.7746	2.1527	4.1988	1.0952	5.2143	2.1519	6.6047	2.7637	7.7165	2.5494	3.0933	2.5032	3.0554	4.7255	4.3887		1.7519	5.3913	5.0987	3.0528	2.5005	6.7250	6.9493	3.7673	3.1189	2.5769	8.6757	7.6756	7.8742
H17	2.7746	2.1527	4.1988	1.0952	5.2143	2.1519	6.6047	2.7637	7.7165	3.0933	2.5494	3.0554	2.5032	4.3887	4.7255	1.7519		5.0987	5.3913	2.5005	3.0528	6.9493	6.7250	3.7673	2.5769	3.1189	8.6757	7.8742	7.6756
H18	2.7746	4.1988	2.1527	5.2143	1.0952	6.6047	2.1519	7.7165	2.7637	3.0933	2.5494	4.7255	4.3887	2.5032	3.0554	5.3913	5.0987		1.7519	6.7250	6.9493	3.0528	2.5005	8.6757	7.6756	7.8742	3.7673	3.1189	2.5769
H19	2.7746	4.1988	2.1527	5.2143	1.0952	6.6047	2.1519	7.7165	2.7637	2.5494	3.0933	4.3887	4.7255	3.0554	2.5032	5.0987	5.3913	1.7519		6.9493	6.7250	2.5005	3.0528	8.6757	7.8742	7.6756	3.7673	2.5769	3.1189
H20	4.1963	2.7723	5.2123	2.1501	6.6020	1.0939	7.7234	2.1559	9.0809	4.7230	4.3863	3.0915	2.5476	5.0962	5.3887	3.0528	2.5005	6.7250	6.9493		1.7507	7.8417	7.6438	2.5012	2.5160	3.0685	9.8902	9.3693	9.2031
H21	4.1963	2.7723	5.2123	2.1501	6.6020	1.0939	7.7234	2.1559	9.0809	4.3863	4.7230	2.5476	3.0915	5.3887	5.0962	2.5005	3.0528	6.9493	6.7250	1.7507		7.6438	7.8417	2.5012	3.0685	2.5160	9.8902	9.2031	9.3693
H22	4.1963	5.2123	2.7723	6.6020	2.1501	7.7234	1.0939	9.0809	2.1559	4.3863	4.7230	5.0962	5.3887	3.0915	2.5476	6.7250	6.9493	3.0528	2.5005	7.8417	7.6438		1.7507	9.8902	9.3693	9.2031	2.5012	2.5160	3.0685
H23	4.1963	5.2123	2.7723	6.6020	2.1501	7.7234	1.0939	9.0809	2.1559	4.7230	4.3863	5.3887	5.0962	2.5476	3.0915	6.9493	6.7250	2.5005	3.0528	7.6438	7.8417	1.7507		9.8902	9.2031	9.3693	2.5012	3.0685	2.5160
H24	6.0197	4.7207	7.2674	3.4933	8.5593	2.1782	9.8157	1.0907	11.0965	6.1831	6.1831	4.8778	4.8778	7.3703	7.3703	3.7673	3.7673	8.6757	8.6757	2.5012	2.5012	9.8902	9.8902		1.7639	1.7639	11.9784	11.2214	11.2214
H25	5.2426	4.2251	6.6319	2.8020	7.7532	2.1702	9.1167	1.0918	10.2745	5.4190	5.1262	4.7498	4.4129	6.7530	6.9779	3.1189	2.5769	7.6756	7.8742	2.5160	3.0685	9.3693	9.2031	1.7639		1.7623	11.2214	10.4028	10.2525
H26	5.2426	4.2251	6.6319	2.8020	7.7532	2.1702	9.1167	1.0918	10.2745	5.1262	5.4190	4.4129	4.7498	6.9779	6.7530	2.5769	3.1189	7.8742	7.6756	3.0685	2.5160	9.2031	9.3693	1.7639	1.7623		11.2214	10.2525	10.4028
H27	6.0197	7.2674	4.7207	8.5593	3.4933	9.8157	2.1782	11.0965	1.0907	6.1831	6.1831	7.3703	7.3703	4.8778	4.8778	8.6757	8.6757	3.7673	3.7673	9.8902	9.8902	2.5012	2.5012	11.9784	11.2214	11.2214		1.7639	1.7639
H28	5.2426	6.6319	4.2251	7.7532	2.8020	9.1167	2.1702	10.2745	1.0918	5.1262	5.4190	6.7530	6.9779	4.7498	4.4129	7.6756	7.8742	3.1189	2.5769	9.3693	9.2031	2.5160	3.0685	11.2214	10.4028	10.2525	1.7639		1.7623
H29	5.2426	6.6319	4.2251	7.7532	2.8020	9.1167	2.1702	10.2745	1.0918	5.4190	5.1262	6.9779	6.7530	4.4129	4.7498	7.8742	7.6756	2.5769	3.1189	9.2031	9.3693	3.0685	2.5160	11.2214	10.2525	10.4028	1.7639	1.7623

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.232	C1	C2	H12	109.278
C1	C2	H13	109.278	C1	C3	C5	113.232
C1	C3	H14	109.278	C1	C3	H15	109.278
C2	C1	C3	113.229	C2	C1	H10	109.281
C2	C1	H11	109.281	C2	C4	C6	113.265
C2	C4	H16	109.318	C2	C4	H17	109.318
C3	C1	H10	109.281	C3	C1	H11	109.281
C3	C5	C7	113.265	C3	C5	H18	109.318
C3	C5	H19	109.318	C4	C2	H12	109.283
C4	C2	H13	109.283	C4	C6	C8	112.724
C4	C6	H20	109.167	C4	C6	H21	109.167
C5	C3	H14	109.283	C5	C3	H15	109.283
C5	C7	C9	112.724	C5	C7	H22	109.167
C5	C7	H23	109.167	C6	C4	H16	109.237
C6	C4	H17	109.237	C6	C8	H24	111.599
C6	C8	H25	110.885	C6	C8	H26	110.885
C7	C5	H14	96.445	C7	C5	H15	96.445
C7	C9	H27	111.599	C7	C9	H28	110.885
C7	C9	H29	110.885	C8	C6	H20	109.635
C8	C6	H21	109.635	C9	C7	H22	109.635
C9	C7	H23	109.635	H10	C1	H11	106.248
H12	C2	H13	106.250	H14	C3	H15	106.250
H16	C4	H17	106.225	H18	C5	H19	106.225
H20	C6	H21	106.308	H22	C7	H23	106.308
H24	C8	H25	107.846	H24	C8	H26	107.846
H25	C8	H26	107.614	H27	C9	H28	107.846
H27	C9	H29	107.846	H28	C9	H29	107.614

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: QCISD/cc-pVTZ

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: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)