CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-236.751678
Energy at 298.15K	-236.766771
HF Energy	-236.491952
Nuclear repulsion energy	243.791708

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3149	2989	0.00
2	A_g	3075	2918	0.00
3	A_g	3062	2906	0.00
4	A_g	3046	2891	0.00
5	A_g	1559	1480	0.00
6	A_g	1542	1464	0.00
7	A_g	1536	1458	0.00
8	A_g	1460	1386	0.00
9	A_g	1446	1373	0.00
10	A_g	1372	1302	0.00
11	A_g	1186	1126	0.00
12	A_g	1097	1041	0.00
13	A_g	1039	986	0.00
14	A_g	927	879	0.00
15	A_g	371	353	0.00
16	A_g	299	284	0.00
17	A_u	3147	2987	120.38
18	A_u	3111	2953	83.54
19	A_u	3083	2927	0.30
20	A_u	1551	1472	11.91
21	A_u	1367	1297	0.84
22	A_u	1286	1221	0.00
23	A_u	1037	984	0.42
24	A_u	825	783	1.21
25	A_u	745	707	4.16
26	A_u	261	247	0.00
27	A_u	102	97	0.00
28	A_u	74	70	0.01
29	B_g	3147	2987	0.00
30	B_g	3100	2942	0.00
31	B_g	3072	2916	0.00
32	B_g	1551	1472	0.00
33	B_g	1362	1292	0.00
34	B_g	1340	1272	0.00
35	B_g	1241	1178	0.00
36	B_g	928	881	0.00
37	B_g	761	722	0.00
38	B_g	249	237	0.00
39	B_g	151	144	0.00
40	B_u	3149	2989	81.31
41	B_u	3074	2918	73.85
42	B_u	3065	2909	99.29
43	B_u	3049	2894	11.14
44	B_u	1564	1485	5.33
45	B_u	1550	1472	1.46
46	B_u	1536	1458	0.50
47	B_u	1459	1385	3.57
48	B_u	1426	1354	2.32
49	B_u	1300	1234	4.43
50	B_u	1102	1046	4.45
51	B_u	1080	1025	0.56
52	B_u	911	865	2.83
53	B_u	471	447	0.08
54	B_u	133	126	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42261.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 40114.3 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 B2PLYP/6-31G*

A	B	C
0.48723	0.03779	0.03649

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.424	2.919	0.000
C2	-1.424	-2.919	0.000
C3	0.009	0.770	0.000
C4	-0.009	-0.770	0.000
C5	-1.424	-1.378	0.000
C6	1.424	1.378	0.000
H7	-2.439	-3.327	0.000
H8	2.439	3.327	0.000
H9	0.904	3.303	0.882
H10	0.904	3.303	-0.882
H11	-0.904	-3.303	-0.882
H12	-0.904	-3.303	0.882
H13	1.960	1.019	-0.885
H14	1.960	1.019	0.885
H15	-1.960	-1.019	-0.885
H16	-1.960	-1.019	0.885
H17	-0.535	1.133	0.880
H18	-0.535	1.133	-0.880
H19	0.535	-1.133	-0.880
H20	0.535	-1.133	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		6.4959	2.5737	3.9572	5.1559	1.5404	7.3444	1.0935	1.0938	1.0938	6.7014	6.7014	2.1634	2.1634	5.2667	5.2667	2.7929	2.7929	4.2411	4.2411
C2	6.4959		3.9572	2.5737	1.5404	5.1559	1.0935	7.3444	6.7014	6.7014	1.0938	1.0938	5.2667	5.2667	2.1634	2.1634	4.2411	4.2411	2.7929	2.7929
C3	2.5737	3.9572		1.5394	2.5823	1.5412	4.7723	3.5281	2.8278	2.8278	4.2656	4.2656	2.1566	2.1566	2.8026	2.8026	1.0961	1.0961	2.1616	2.1616
C4	3.9572	2.5737	1.5394		1.5412	2.5823	3.5281	4.7723	4.2656	4.2656	2.8278	2.8278	2.8026	2.8026	2.1566	2.1566	2.1616	2.1616	1.0961	1.0961
C5	5.1559	1.5404	2.5823	1.5412		3.9644	2.1970	6.0884	5.3022	5.3022	2.1798	2.1798	4.2403	4.2403	1.0949	1.0949	2.8062	2.8062	2.1616	2.1616
C6	1.5404	5.1559	1.5412	2.5823	3.9644		6.0884	2.1970	2.1798	2.1798	5.3022	5.3022	1.0949	1.0949	4.2403	4.2403	2.1616	2.1616	2.8062	2.8062
H7	7.3444	1.0935	4.7723	3.5281	2.1970	6.0884		8.2508	7.4773	7.4773	1.7703	1.7703	6.2462	6.2462	2.5185	2.5185	4.9292	4.9292	3.7986	3.7986
H8	1.0935	7.3444	3.5281	4.7723	6.0884	2.1970	8.2508		1.7703	1.7703	7.4773	7.4773	2.5185	2.5185	6.2462	6.2462	3.7986	3.7986	4.9292	4.9292
H9	1.0938	6.7014	2.8278	4.2656	5.3022	2.1798	7.4773	1.7703		1.7646	7.0720	6.8483	3.0746	2.5161	5.4769	5.1840	2.6031	3.1434	4.7875	4.4514
H10	1.0938	6.7014	2.8278	4.2656	5.3022	2.1798	7.4773	1.7703	1.7646		6.8483	7.0720	2.5161	3.0746	5.1840	5.4769	3.1434	2.6031	4.4514	4.7875
H11	6.7014	1.0938	4.2656	2.8278	2.1798	5.3022	1.7703	7.4773	7.0720	6.8483		1.7646	5.1840	5.4769	2.5161	3.0746	4.7875	4.4514	2.6031	3.1434
H12	6.7014	1.0938	4.2656	2.8278	2.1798	5.3022	1.7703	7.4773	6.8483	7.0720	1.7646		5.4769	5.1840	3.0746	2.5161	4.4514	4.7875	3.1434	2.6031
H13	2.1634	5.2667	2.1566	2.8026	4.2403	1.0949	6.2462	2.5185	3.0746	2.5161	5.1840	5.4769		1.7695	4.4170	4.7583	3.0575	2.4970	2.5809	3.1264
H14	2.1634	5.2667	2.1566	2.8026	4.2403	1.0949	6.2462	2.5185	2.5161	3.0746	5.4769	5.1840	1.7695		4.7583	4.4170	2.4970	3.0575	3.1264	2.5809
H15	5.2667	2.1634	2.8026	2.1566	1.0949	4.2403	2.5185	6.2462	5.4769	5.1840	2.5161	3.0746	4.4170	4.7583		1.7695	3.1264	2.5809	2.4970	3.0575
H16	5.2667	2.1634	2.8026	2.1566	1.0949	4.2403	2.5185	6.2462	5.1840	5.4769	3.0746	2.5161	4.7583	4.4170	1.7695		2.5809	3.1264	3.0575	2.4970
H17	2.7929	4.2411	1.0961	2.1616	2.8062	2.1616	4.9292	3.7986	2.6031	3.1434	4.7875	4.4514	3.0575	2.4970	3.1264	2.5809		1.7594	3.0624	2.5065
H18	2.7929	4.2411	1.0961	2.1616	2.8062	2.1616	4.9292	3.7986	3.1434	2.6031	4.4514	4.7875	2.4970	3.0575	2.5809	3.1264	1.7594		2.5065	3.0624
H19	4.2411	2.7929	2.1616	1.0961	2.1616	2.8062	3.7986	4.9292	4.7875	4.4514	2.6031	3.1434	2.5809	3.1264	2.4970	3.0575	3.0624	2.5065		1.7594
H20	4.2411	2.7929	2.1616	1.0961	2.1616	2.8062	3.7986	4.9292	4.4514	4.7875	3.1434	2.6031	3.1264	2.5809	3.0575	2.4970	2.5065	3.0624	1.7594

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.269	C1	C6	H13	109.190
C1	C6	H14	109.190	C2	C5	C4	113.269
C2	C5	H15	109.190	C2	C5	H16	109.190
C3	C4	C5	113.909	C3	C4	H19	109.044
C3	C4	H20	109.044	C3	C6	H13	108.613
C3	C6	H14	108.613	C4	C3	C6	113.909
C4	C3	H17	109.044	C4	C3	H18	109.044
C4	C5	H15	108.613	C4	C5	H16	108.613
C5	C2	H7	111.935	C5	C2	H11	110.538
C5	C2	H12	110.538	C5	C4	H19	108.925
C5	C4	H20	108.925	C6	C1	H8	111.935
C6	C1	H9	110.538	C6	C1	H10	110.538
C6	C3	H17	108.925	C6	C3	H18	108.925
H7	C2	H11	108.070	H7	C2	H12	108.070
H8	C1	H9	108.070	H8	C1	H10	108.070
H9	C1	H10	107.538	H11	C2	H12	107.538
H13	C6	H14	107.824	H15	C5	H16	107.824
H17	C3	H18	106.751	H19	C4	H20	106.751

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.459
2	C	-0.459
3	C	-0.270
4	C	-0.270
5	C	-0.272
6	C	-0.272
7	H	0.150
8	H	0.150
9	H	0.148
10	H	0.148
11	H	0.148
12	H	0.148
13	H	0.140
14	H	0.140
15	H	0.140
16	H	0.140
17	H	0.137
18	H	0.137
19	H	0.137
20	H	0.137

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.434	1.120	0.000
y	1.120	10.704	0.000
z	0.000	0.000	8.596

<r²> (average value of r²) Å²

<r²>	318.857
(<r²>)^1/2	17.857

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B2PLYP/6-31G*

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 C6H14 (Hexane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)