CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-352.847993
Energy at 298.15K	-352.869448
HF Energy	-352.847993
Nuclear repulsion energy	438.426576

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3027	3008	52.88
2	A₁	2968	2948	72.33
3	A₁	2964	2945	124.27
4	A₁	2956	2937	0.13
5	A₁	2946	2927	0.54
6	A₁	2945	2926	0.32
7	A₁	1541	1531	10.37
8	A₁	1535	1525	0.00
9	A₁	1521	1511	0.04
10	A₁	1512	1502	0.01
11	A₁	1509	1499	0.01
12	A₁	1424	1415	2.93
13	A₁	1366	1357	0.44
14	A₁	1359	1351	0.65
15	A₁	1299	1290	0.00
16	A₁	1126	1119	1.45
17	A₁	1014	1008	0.46
18	A₁	987	980	0.55
19	A₁	974	968	0.02
20	A₁	862	856	0.92
21	A₁	488	485	0.06
22	A₁	285	284	0.07
23	A₁	232	230	0.01
24	A₁	61	60	0.01
25	A₂	3030	3010	0.00
26	A₂	3002	2983	0.00
27	A₂	2979	2960	0.00
28	A₂	2964	2944	0.00
29	A₂	1533	1523	0.00
30	A₂	1349	1341	0.00
31	A₂	1334	1325	0.00
32	A₂	1315	1306	0.00
33	A₂	1233	1225	0.00
34	A₂	1068	1061	0.00
35	A₂	921	915	0.00
36	A₂	786	781	0.00
37	A₂	736	731	0.00
38	A₂	243	241	0.00
39	A₂	167	166	0.00
40	A₂	102	101	0.00
41	A₂	75	75	0.00
42	B₁	3030	3011	179.71
43	B₁	3013	2994	84.42
44	B₁	2991	2971	2.29
45	B₁	2970	2950	0.00
46	B₁	2962	2942	0.00
47	B₁	1533	1523	13.59
48	B₁	1346	1337	0.12
49	B₁	1338	1330	0.54
50	B₁	1277	1269	0.01
51	B₁	1200	1192	0.23
52	B₁	999	992	0.91
53	B₁	846	841	1.47
54	B₁	750	745	2.08
55	B₁	733	728	9.89
56	B₁	243	241	0.00
57	B₁	158	157	0.00
58	B₁	125	124	0.00
59	B₁	46	46	0.00
60	B₂	3027	3008	33.27
61	B₂	2967	2948	45.42
62	B₂	2961	2942	0.60
63	B₂	2950	2931	0.14
64	B₂	2944	2925	0.00
65	B₂	1539	1529	1.28
66	B₂	1528	1518	0.96
67	B₂	1515	1505	0.38
68	B₂	1508	1499	0.03
69	B₂	1424	1415	1.44
70	B₂	1370	1361	1.33
71	B₂	1356	1347	0.37
72	B₂	1335	1326	1.38
73	B₂	1256	1248	0.11
74	B₂	1095	1088	13.40
75	B₂	1008	1001	0.00
76	B₂	1002	995	0.02
77	B₂	936	929	0.04
78	B₂	877	871	2.39
79	B₂	444	441	0.13
80	B₂	389	387	0.06
81	B₂	157	156	0.00

Unscaled Zero Point Vibrational Energy (zpe) 59440.3 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 59054.0 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 BLYP/3-21G*

A	B	C
0.30210	0.01122	0.01102

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
C2	0.000	1.297	-0.494
C3	0.000	-1.297	-0.494
C4	0.000	2.594	0.368
C5	0.000	-2.594	0.368
C6	0.000	3.893	-0.490
C7	0.000	-3.893	-0.490
C8	0.000	5.180	0.383
C9	0.000	-5.180	0.383
H10	0.890	0.000	1.024
H11	-0.890	0.000	1.024
H12	0.891	1.298	-1.150
H13	-0.891	1.298	-1.150
H14	-0.891	-1.298	-1.150
H15	0.891	-1.298	-1.150
H16	0.890	2.594	1.025
H17	-0.890	2.594	1.025
H18	-0.890	-2.594	1.025
H19	0.890	-2.594	1.025
H20	-0.890	3.891	-1.147
H21	0.890	3.891	-1.147
H22	0.890	-3.891	-1.147
H23	-0.890	-3.891	-1.147
H24	0.000	6.087	-0.246
H25	-0.893	5.208	1.030
H26	0.893	5.208	1.030
H27	0.000	-6.087	-0.246
H28	0.893	-5.208	1.030
H29	-0.893	-5.208	1.030

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		1.5570	1.5570	2.5938	2.5938	3.9858	3.9858	5.1800	5.1800	1.1065	1.1065	2.1863	2.1863	2.1863	2.1863	2.8204	2.8204	2.8204	2.8204	4.2690	4.2690	4.2690	4.2690	6.1173	5.3259	5.3259	6.1173	5.3259	5.3259
C2	1.5570		2.5948	1.5569	3.9855	2.5951	5.1899	3.9803	6.5364	2.1862	2.1862	1.1065	1.1065	2.8212	2.8212	2.1867	2.1867	4.2712	4.2712	2.8188	2.8188	5.3046	5.3046	4.7956	4.2914	4.2914	7.3881	6.7413	6.7413
C3	1.5570	2.5948		3.9855	1.5569	5.1899	2.5951	6.5364	3.9803	2.1862	2.1862	2.8212	2.8212	1.1065	1.1065	4.2712	4.2712	2.1867	2.1867	5.3046	5.3046	2.8188	2.8188	7.3881	6.7413	6.7413	4.7956	4.2914	4.2914
C4	2.5938	1.5569	3.9855		5.1876	1.5569	6.5429	2.5862	7.7738	2.8196	2.8196	2.1863	2.1863	4.2713	4.2713	1.1066	1.1066	5.3044	5.3044	2.1842	2.1842	6.7187	6.7187	3.5464	2.8412	2.8412	8.7021	7.8809	7.8809
C5	2.5938	3.9855	1.5569	5.1876		6.5429	1.5569	7.7738	2.5862	2.8196	2.8196	4.2713	4.2713	2.1863	2.1863	5.3044	5.3044	1.1066	1.1066	6.7187	6.7187	2.1842	2.1842	8.7021	7.8809	7.8809	3.5464	2.8412	2.8412
C6	3.9858	2.5951	5.1899	1.5569	6.5429		7.7851	1.5556	9.1144	4.2705	4.2705	2.8217	2.8217	5.3073	5.3073	2.1856	2.1856	6.7204	6.7204	1.1058	1.1058	7.8618	7.8618	2.2076	2.2004	2.2004	9.9821	9.2702	9.2702
C7	3.9858	5.1899	2.5951	6.5429	1.5569	7.7851		9.1144	1.5556	4.2705	4.2705	5.3073	5.3073	2.8217	2.8217	6.7204	6.7204	2.1856	2.1856	7.8618	7.8618	1.1058	1.1058	9.9821	9.2702	9.2702	2.2076	2.2004	2.2004
C8	5.1800	3.9803	6.5364	2.5862	7.7738	1.5556	9.1144		10.3599	5.2949	5.2949	4.2680	4.2680	6.7160	6.7160	2.8095	2.8095	7.8510	7.8510	2.1893	2.1893	9.2421	9.2421	1.1032	1.1038	1.1038	11.2841	10.4467	10.4467
C9	5.1800	6.5364	3.9803	7.7738	2.5862	9.1144	1.5556	10.3599		5.2949	5.2949	6.7160	6.7160	4.2680	4.2680	7.8510	7.8510	2.8095	2.8095	9.2421	9.2421	2.1893	2.1893	11.2841	10.4467	10.4467	1.1032	1.1038	1.1038
H10	1.1065	2.1862	2.1862	2.8196	2.8196	4.2705	4.2705	5.2949	5.2949		1.7810	2.5322	3.0958	3.0958	2.5322	2.5939	3.1464	3.1464	2.5939	4.7981	4.4557	4.4557	4.7981	6.2810	5.5054	5.2083	6.2810	5.2083	5.5054
H11	1.1065	2.1862	2.1862	2.8196	2.8196	4.2705	4.2705	5.2949	5.2949	1.7810		3.0958	2.5322	2.5322	3.0958	3.1464	2.5939	2.5939	3.1464	4.4557	4.7981	4.7981	4.4557	6.2810	5.2083	5.5054	6.2810	5.5054	5.2083
H12	2.1863	1.1065	2.8212	2.1863	4.2713	2.8217	5.3073	4.2680	6.7160	2.5322	3.0958		1.7810	3.1478	2.5954	2.5328	3.0962	4.8012	4.4586	3.1456	2.5934	5.1888	5.4857	4.9543	4.8199	4.4776	7.4926	6.8618	7.0899
H13	2.1863	1.1065	2.8212	2.1863	4.2713	2.8217	5.3073	4.2680	6.7160	3.0958	2.5322	1.7810		2.5954	3.1478	3.0962	2.5328	4.4586	4.8012	2.5934	3.1456	5.4857	5.1888	4.9543	4.4776	4.8199	7.4926	7.0899	6.8618
H14	2.1863	2.8212	1.1065	4.2713	2.1863	5.3073	2.8217	6.7160	4.2680	3.0958	2.5322	3.1478	2.5954		1.7810	4.8012	4.4586	2.5328	3.0962	5.1888	5.4857	3.1456	2.5934	7.4926	6.8618	7.0899	4.9543	4.8199	4.4776
H15	2.1863	2.8212	1.1065	4.2713	2.1863	5.3073	2.8217	6.7160	4.2680	2.5322	3.0958	2.5954	3.1478	1.7810		4.4586	4.8012	3.0962	2.5328	5.4857	5.1888	2.5934	3.1456	7.4926	7.0899	6.8618	4.9543	4.4776	4.8199
H16	2.8204	2.1867	4.2712	1.1066	5.3044	2.1856	6.7204	2.8095	7.8510	2.5939	3.1464	2.5328	3.0962	4.8012	4.4586		1.7808	5.4849	5.1878	3.0937	2.5302	6.8392	7.0670	3.8220	3.1650	2.6144	8.8181	7.8022	8.0035
H17	2.8204	2.1867	4.2712	1.1066	5.3044	2.1856	6.7204	2.8095	7.8510	3.1464	2.5939	3.0962	2.5328	4.4586	4.8012	1.7808		5.1878	5.4849	2.5302	3.0937	7.0670	6.8392	3.8220	2.6144	3.1650	8.8181	8.0035	7.8022
H18	2.8204	4.2712	2.1867	5.3044	1.1066	6.7204	2.1856	7.8510	2.8095	3.1464	2.5939	4.8012	4.4586	2.5328	3.0962	5.4849	5.1878		1.7808	6.8392	7.0670	3.0937	2.5302	8.8181	7.8022	8.0035	3.8220	3.1650	2.6144
H19	2.8204	4.2712	2.1867	5.3044	1.1066	6.7204	2.1856	7.8510	2.8095	2.5939	3.1464	4.4586	4.8012	3.0962	2.5328	5.1878	5.4849	1.7808		7.0670	6.8392	2.5302	3.0937	8.8181	8.0035	7.8022	3.8220	2.6144	3.1650
H20	4.2690	2.8188	5.3046	2.1842	6.7187	1.1058	7.8618	2.1893	9.2421	4.7981	4.4557	3.1456	2.5934	5.1888	5.4857	3.0937	2.5302	6.8392	7.0670		1.7793	7.9830	7.7822	2.5345	2.5447	3.1073	10.0577	9.5247	9.3563
H21	4.2690	2.8188	5.3046	2.1842	6.7187	1.1058	7.8618	2.1893	9.2421	4.4557	4.7981	2.5934	3.1456	5.4857	5.1888	2.5302	3.0937	7.0670	6.8392	1.7793		7.7822	7.9830	2.5345	3.1073	2.5447	10.0577	9.3563	9.5247
H22	4.2690	5.3046	2.8188	6.7187	2.1842	7.8618	1.1058	9.2421	2.1893	4.4557	4.7981	5.1888	5.4857	3.1456	2.5934	6.8392	7.0670	3.0937	2.5302	7.9830	7.7822		1.7793	10.0577	9.5247	9.3563	2.5345	2.5447	3.1073
H23	4.2690	5.3046	2.8188	6.7187	2.1842	7.8618	1.1058	9.2421	2.1893	4.7981	4.4557	5.4857	5.1888	2.5934	3.1456	7.0670	6.8392	2.5302	3.0937	7.7822	7.9830	1.7793		10.0577	9.3563	9.5247	2.5345	3.1073	2.5447
H24	6.1173	4.7956	7.3881	3.5464	8.7021	2.2076	9.9821	1.1032	11.2841	6.2810	6.2810	4.9543	4.9543	7.4926	7.4926	3.8220	3.8220	8.8181	8.8181	2.5345	2.5345	10.0577	10.0577		1.7882	1.7882	12.1732	11.4018	11.4018
H25	5.3259	4.2914	6.7413	2.8412	7.8809	2.2004	9.2702	1.1038	10.4467	5.5054	5.2083	4.8199	4.4776	6.8618	7.0899	3.1650	2.6144	7.8022	8.0035	2.5447	3.1073	9.5247	9.3563	1.7882		1.7870	11.4018	10.5688	10.4167
H26	5.3259	4.2914	6.7413	2.8412	7.8809	2.2004	9.2702	1.1038	10.4467	5.2083	5.5054	4.4776	4.8199	7.0899	6.8618	2.6144	3.1650	8.0035	7.8022	3.1073	2.5447	9.3563	9.5247	1.7882	1.7870		11.4018	10.4167	10.5688
H27	6.1173	7.3881	4.7956	8.7021	3.5464	9.9821	2.2076	11.2841	1.1032	6.2810	6.2810	7.4926	7.4926	4.9543	4.9543	8.8181	8.8181	3.8220	3.8220	10.0577	10.0577	2.5345	2.5345	12.1732	11.4018	11.4018		1.7882	1.7882
H28	5.3259	6.7413	4.2914	7.8809	2.8412	9.2702	2.2004	10.4467	1.1038	5.2083	5.5054	6.8618	7.0899	4.8199	4.4776	7.8022	8.0035	3.1650	2.6144	9.5247	9.3563	2.5447	3.1073	11.4018	10.5688	10.4167	1.7882		1.7870
H29	5.3259	6.7413	4.2914	7.8809	2.8412	9.2702	2.2004	10.4467	1.1038	5.5054	5.2083	7.0899	6.8618	4.4776	4.8199	8.0035	7.8022	2.6144	3.1650	9.3563	9.5247	3.1073	2.5447	11.4018	10.4167	10.5688	1.7882	1.7870

picture of Nonane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.812	C1	C2	H12	109.171
C1	C2	H13	109.171	C1	C3	C5	112.812
C1	C3	H14	109.171	C1	C3	H15	109.171
C2	C1	C3	112.874	C2	C1	H10	109.157
C2	C1	H11	109.157	C2	C4	C6	112.904
C2	C4	H16	109.201	C2	C4	H17	109.201
C3	C1	H10	109.157	C3	C1	H11	109.157
C3	C5	C7	112.904	C3	C5	H18	109.201
C3	C5	H19	109.201	C4	C2	H12	109.174
C4	C2	H13	109.174	C4	C6	C8	112.383
C4	C6	H20	109.053	C4	C6	H21	109.053
C5	C3	H14	109.174	C5	C3	H15	109.174
C5	C7	C9	112.383	C5	C7	H22	109.053
C5	C7	H23	109.053	C6	C4	H16	109.111
C6	C4	H17	109.111	C6	C8	H24	111.121
C6	C8	H25	110.519	C6	C8	H26	110.519
C7	C5	H14	96.393	C7	C5	H15	96.393
C7	C9	H27	111.121	C7	C9	H28	110.519
C7	C9	H29	110.519	C8	C6	H20	109.536
C8	C6	H21	109.536	C9	C7	H22	109.536
C9	C7	H23	109.536	H10	C1	H11	107.178
H12	C2	H13	107.181	H14	C3	H15	107.181
H16	C4	H17	107.149	H18	C5	H19	107.149
H20	C6	H21	107.138	H22	C7	H23	107.138
H24	C8	H25	108.246	H24	C8	H26	108.246
H25	C8	H26	108.091	H27	C9	H28	108.246
H27	C9	H29	108.246	H28	C9	H29	108.091

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.334
2	C	-0.334
3	C	-0.334
4	C	-0.328
5	C	-0.328
6	C	-0.345
7	C	-0.345
8	C	-0.517
9	C	-0.517
10	H	0.167
11	H	0.167
12	H	0.167
13	H	0.167
14	H	0.167
15	H	0.167
16	H	0.167
17	H	0.167
18	H	0.167
19	H	0.167
20	H	0.170
21	H	0.170
22	H	0.170
23	H	0.170
24	H	0.172
25	H	0.173
26	H	0.173
27	H	0.172
28	H	0.173
29	H	0.173

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	-0.027	0.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-60.890	0.000	0.000
y	0.000	-62.534	0.000
z	0.000	0.000	-62.133

Traceless
	x	y	z
x	1.443	0.000	0.000
y	0.000	-1.022	0.000
z	0.000	0.000	-0.421

Polar
3z²-r²	-0.843
x²-y²	1.643
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	12.202	0.000	0.000
y	0.000	18.297	0.000
z	0.000	0.000	12.475

<r²> (average value of r²) Å²

<r²>	965.702
(<r²>)^1/2	31.076

All results from a given calculation for C₉H₂₀ (Nonane)

using model chemistry: BLYP/3-21G*

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: BLYP/3-21G*

States and conformations

All results from a given calculation for C₉H₂₀ (Nonane)