CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-354.056940
Energy at 298.15K
HF Energy	-352.557961
Nuclear repulsion energy	443.766251

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/6-311G**

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

A	B	C
0.31000	0.01151	0.01131

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

Geometric Data calculated at QCISD/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	1.280	-0.483
C3	0.000	-1.280	-0.483
C4	0.000	2.560	0.361
C5	0.000	-2.560	0.361
C6	0.000	3.841	-0.480
C7	0.000	-3.841	-0.480
C8	0.000	5.114	0.374
C9	0.000	-5.114	0.374
H10	0.882	0.000	1.019
H11	-0.882	0.000	1.019
H12	0.882	1.280	-1.141
H13	-0.882	1.280	-1.141
H14	-0.882	-1.280	-1.141
H15	0.882	-1.280	-1.141
H16	0.882	2.559	1.020
H17	-0.882	2.559	1.020
H18	-0.882	-2.559	1.020
H19	0.882	-2.559	1.020
H20	-0.881	3.839	-1.138
H21	0.881	3.839	-1.138
H22	0.881	-3.839	-1.138
H23	-0.881	-3.839	-1.138
H24	0.000	6.015	-0.251
H25	-0.887	5.149	1.019
H26	0.887	5.149	1.019
H27	0.000	-6.015	-0.251
H28	0.887	-5.149	1.019
H29	-0.887	-5.149	1.019

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		1.5330	1.5330	2.5597	2.5597	3.9321	3.9321	5.1139	5.1139	1.1005	1.1005	2.1614	2.1614	2.1614	2.1614	2.7860	2.7860	2.7860	2.7860	4.2141	4.2141	4.2141	4.2141	6.0459	5.2659	5.2659	6.0459	5.2659	5.2659
C2	1.5330		2.5602	1.5328	3.9314	2.5611	5.1212	3.9283	6.4511	2.1614	2.1614	1.1005	1.1005	2.7867	2.7867	2.1613	2.1613	4.2161	4.2161	2.7844	2.7844	5.2353	5.2353	4.7406	4.2438	4.2438	7.2987	6.6613	6.6613
C3	1.5330	2.5602		3.9314	1.5328	5.1212	2.5611	6.4511	3.9283	2.1614	2.1614	2.7867	2.7867	1.1005	1.1005	4.2161	4.2161	2.1613	2.1613	5.2353	5.2353	2.7844	2.7844	7.2987	6.6613	6.6613	4.7406	4.2438	4.2438
C4	2.5597	1.5328	3.9314		5.1194	1.5330	6.4559	2.5542	7.6735	2.7862	2.7862	2.1613	2.1613	4.2164	4.2164	1.1006	1.1006	5.2359	5.2359	2.1585	2.1585	6.6305	6.6305	3.5090	2.8148	2.8148	8.5964	7.7872	7.7872
C5	2.5597	3.9314	1.5328	5.1194		6.4559	1.5330	7.6735	2.5542	2.7862	2.7862	4.2164	4.2164	2.1613	2.1613	5.2359	5.2359	1.1006	1.1006	6.6305	6.6305	2.1585	2.1585	8.5964	7.7872	7.7872	3.5090	2.8148	2.8148
C6	3.9321	2.5611	5.1212	1.5330	6.4559		7.6823	1.5328	8.9956	4.2167	4.2167	2.7881	2.7881	5.2384	5.2384	2.1612	2.1612	6.6327	6.6327	1.0994	1.0994	7.7583	7.7583	2.1859	2.1783	2.1783	9.8588	9.1572	9.1572
C7	3.9321	5.1212	2.5611	6.4559	1.5330	7.6823		8.9956	1.5328	4.2167	4.2167	5.2384	5.2384	2.7881	2.7881	6.6327	6.6327	2.1612	2.1612	7.7583	7.7583	1.0994	1.0994	9.8588	9.1572	9.1572	2.1859	2.1783	2.1783
C8	5.1139	3.9283	6.4511	2.5542	7.6735	1.5328	8.9956		10.2277	5.2293	5.2293	4.2155	4.2155	6.6299	6.6299	2.7785	2.7785	7.7506	7.7506	2.1650	2.1650	9.1221	9.1221	1.0964	1.0973	1.0973	11.1463	10.3211	10.3211
C9	5.1139	6.4511	3.9283	7.6735	2.5542	8.9956	1.5328	10.2277		5.2293	5.2293	6.6299	6.6299	4.2155	4.2155	7.7506	7.7506	2.7785	2.7785	9.1221	9.1221	2.1650	2.1650	11.1463	10.3211	10.3211	1.0964	1.0973	1.0973
H10	1.1005	2.1614	2.1614	2.7862	2.7862	4.2167	4.2167	5.2293	5.2293		1.7639	2.5108	3.0685	3.0685	2.5108	2.5593	3.1082	3.1082	2.5593	4.7431	4.4032	4.4032	4.7431	6.2104	5.4441	5.1488	6.2104	5.1488	5.4441
H11	1.1005	2.1614	2.1614	2.7862	2.7862	4.2167	4.2167	5.2293	5.2293	1.7639		3.0685	2.5108	2.5108	3.0685	3.1082	2.5593	2.5593	3.1082	4.4032	4.7431	4.7431	4.4032	6.2104	5.1488	5.4441	6.2104	5.4441	5.1488
H12	2.1614	1.1005	2.7867	2.1613	4.2164	2.7881	5.2384	4.2155	6.6299	2.5108	3.0685		1.7640	3.1091	2.5602	2.5109	3.0685	4.7455	4.4055	3.1075	2.5588	5.1189	5.4141	4.8979	4.7710	4.4310	7.4019	6.7821	7.0090
H13	2.1614	1.1005	2.7867	2.1613	4.2164	2.7881	5.2384	4.2155	6.6299	3.0685	2.5108	1.7640		2.5602	3.1091	3.0685	2.5109	4.4055	4.7455	2.5588	3.1075	5.4141	5.1189	4.8979	4.4310	4.7710	7.4019	7.0090	6.7821
H14	2.1614	2.7867	1.1005	4.2164	2.1613	5.2384	2.7881	6.6299	4.2155	3.0685	2.5108	3.1091	2.5602		1.7640	4.7455	4.4055	2.5109	3.0685	5.1189	5.4141	3.1075	2.5588	7.4019	6.7821	7.0090	4.8979	4.7710	4.4310
H15	2.1614	2.7867	1.1005	4.2164	2.1613	5.2384	2.7881	6.6299	4.2155	2.5108	3.0685	2.5602	3.1091	1.7640		4.4055	4.7455	3.0685	2.5109	5.4141	5.1189	2.5588	3.1075	7.4019	7.0090	6.7821	4.8979	4.4310	4.7710
H16	2.7860	2.1613	4.2161	1.1006	5.2359	2.1612	6.6327	2.7785	7.7506	2.5593	3.1082	2.5109	3.0685	4.7455	4.4055		1.7636	5.4138	5.1185	3.0659	2.5082	6.7520	6.9784	3.7859	3.1358	2.5895	8.7125	7.7081	7.9084
H17	2.7860	2.1613	4.2161	1.1006	5.2359	2.1612	6.6327	2.7785	7.7506	3.1082	2.5593	3.0685	2.5109	4.4055	4.7455	1.7636		5.1185	5.4138	2.5082	3.0659	6.9784	6.7520	3.7859	2.5895	3.1358	8.7125	7.9084	7.7081
H18	2.7860	4.2161	2.1613	5.2359	1.1006	6.6327	2.1612	7.7506	2.7785	3.1082	2.5593	4.7455	4.4055	2.5109	3.0685	5.4138	5.1185		1.7636	6.7520	6.9784	3.0659	2.5082	8.7125	7.7081	7.9084	3.7859	3.1358	2.5895
H19	2.7860	4.2161	2.1613	5.2359	1.1006	6.6327	2.1612	7.7506	2.7785	2.5593	3.1082	4.4055	4.7455	3.0685	2.5109	5.1185	5.4138	1.7636		6.9784	6.7520	2.5082	3.0659	8.7125	7.9084	7.7081	3.7859	2.5895	3.1358
H20	4.2141	2.7844	5.2353	2.1585	6.6305	1.0994	7.7583	2.1650	9.1221	4.7431	4.4032	3.1075	2.5588	5.1189	5.4141	3.0659	2.5082	6.7520	6.9784		1.7625	7.8774	7.6777	2.5097	2.5235	3.0812	9.9328	9.4104	9.2428
H21	4.2141	2.7844	5.2353	2.1585	6.6305	1.0994	7.7583	2.1650	9.1221	4.4032	4.7431	2.5588	3.1075	5.4141	5.1189	2.5082	3.0659	6.9784	6.7520	1.7625		7.6777	7.8774	2.5097	3.0812	2.5235	9.9328	9.2428	9.4104
H22	4.2141	5.2353	2.7844	6.6305	2.1585	7.7583	1.0994	9.1221	2.1650	4.4032	4.7431	5.1189	5.4141	3.1075	2.5588	6.7520	6.9784	3.0659	2.5082	7.8774	7.6777		1.7625	9.9328	9.4104	9.2428	2.5097	2.5235	3.0812
H23	4.2141	5.2353	2.7844	6.6305	2.1585	7.7583	1.0994	9.1221	2.1650	4.7431	4.4032	5.4141	5.1189	2.5588	3.1075	6.9784	6.7520	2.5082	3.0659	7.6777	7.8774	1.7625		9.9328	9.2428	9.4104	2.5097	3.0812	2.5235
H24	6.0459	4.7406	7.2987	3.5090	8.5964	2.1859	9.8588	1.0964	11.1463	6.2104	6.2104	4.8979	4.8979	7.4019	7.4019	3.7859	3.7859	8.7125	8.7125	2.5097	2.5097	9.9328	9.9328		1.7747	1.7747	12.0299	11.2707	11.2707
H25	5.2659	4.2438	6.6613	2.8148	7.7872	2.1783	9.1572	1.0973	10.3211	5.4441	5.1488	4.7710	4.4310	6.7821	7.0090	3.1358	2.5895	7.7081	7.9084	2.5235	3.0812	9.4104	9.2428	1.7747		1.7736	11.2707	10.4492	10.2976
H26	5.2659	4.2438	6.6613	2.8148	7.7872	2.1783	9.1572	1.0973	10.3211	5.1488	5.4441	4.4310	4.7710	7.0090	6.7821	2.5895	3.1358	7.9084	7.7081	3.0812	2.5235	9.2428	9.4104	1.7747	1.7736		11.2707	10.2976	10.4492
H27	6.0459	7.2987	4.7406	8.5964	3.5090	9.8588	2.1859	11.1463	1.0964	6.2104	6.2104	7.4019	7.4019	4.8979	4.8979	8.7125	8.7125	3.7859	3.7859	9.9328	9.9328	2.5097	2.5097	12.0299	11.2707	11.2707		1.7747	1.7747
H28	5.2659	6.6613	4.2438	7.7872	2.8148	9.1572	2.1783	10.3211	1.0973	5.1488	5.4441	6.7821	7.0090	4.7710	4.4310	7.7081	7.9084	3.1358	2.5895	9.4104	9.2428	2.5235	3.0812	11.2707	10.4492	10.2976	1.7747		1.7736
H29	5.2659	6.6613	4.2438	7.7872	2.8148	9.1572	2.1783	10.3211	1.0973	5.4441	5.1488	7.0090	6.7821	4.4310	4.7710	7.9084	7.7081	2.5895	3.1358	9.2428	9.4104	3.0812	2.5235	11.2707	10.2976	10.4492	1.7747	1.7736

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	113.214	C1	C2	H12	109.213
C1	C2	H13	109.213	C1	C3	C5	113.214
C1	C3	H14	109.213	C1	C3	H15	109.213
C2	C1	C3	113.233	C2	C1	H10	109.216
C2	C1	H11	109.216	C2	C4	C6	113.308
C2	C4	H16	109.215	C2	C4	H17	109.215
C3	C1	H10	109.216	C3	C1	H11	109.216
C3	C5	C7	113.308	C3	C5	H18	109.215
C3	C5	H19	109.215	C4	C2	H12	109.222
C4	C2	H13	109.222	C4	C6	C8	112.839
C4	C6	H20	109.051	C4	C6	H21	109.051
C5	C3	H14	109.222	C5	C3	H15	109.222
C5	C7	C9	112.839	C5	C7	H22	109.051
C5	C7	H23	109.051	C6	C4	H16	109.193
C6	C4	H17	109.193	C6	C8	H24	111.397
C6	C8	H25	110.745	C6	C8	H26	110.745
C7	C5	H14	96.515	C7	C5	H15	96.515
C7	C9	H27	111.397	C7	C9	H28	110.745
C7	C9	H29	110.745	C8	C6	H20	109.570
C8	C6	H21	109.570	C9	C7	H22	109.570
C9	C7	H23	109.570	H10	C1	H11	106.525
H12	C2	H13	106.538	H14	C3	H15	106.538
H16	C4	H17	106.490	H18	C5	H19	106.490
H20	C6	H21	106.563	H22	C7	H23	106.563
H24	C8	H25	107.991	H24	C8	H26	107.991
H25	C8	H26	107.834	H27	C9	H28	107.991
H27	C9	H29	107.991	H28	C9	H29	107.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₂₀ (Nonane)

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

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)