CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-236.723682
Energy at 298.15K	-236.738540
Nuclear repulsion energy	242.523415

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3055	3011	0.00
2	A_g	2977	2934	0.00
3	A_g	2961	2918	0.00
4	A_g	2944	2902	0.00
5	A_g	1490	1469	0.00
6	A_g	1472	1451	0.00
7	A_g	1464	1443	0.00
8	A_g	1389	1369	0.00
9	A_g	1373	1353	0.00
10	A_g	1306	1287	0.00
11	A_g	1138	1122	0.00
12	A_g	1065	1050	0.00
13	A_g	1010	995	0.00
14	A_g	890	877	0.00
15	A_g	359	354	0.00
16	A_g	287	282	0.00
17	A_u	3049	3006	109.39
18	A_u	3011	2968	82.90
19	A_u	2983	2940	0.21
20	A_u	1482	1461	13.85
21	A_u	1308	1289	0.80
22	A_u	1227	1209	0.01
23	A_u	994	980	0.67
24	A_u	789	778	1.87
25	A_u	720	710	6.19
26	A_u	254	250	0.00
27	A_u	103	101	0.00
28	A_u	72	71	0.01
29	B_g	3049	3005	0.00
30	B_g	2999	2956	0.00
31	B_g	2971	2928	0.00
32	B_g	1482	1461	0.00
33	B_g	1304	1285	0.00
34	B_g	1281	1262	0.00
35	B_g	1180	1164	0.00
36	B_g	888	875	0.00
37	B_g	732	722	0.00
38	B_g	243	239	0.00
39	B_g	147	145	0.00
40	B_u	3055	3011	75.54
41	B_u	2977	2934	82.63
42	B_u	2964	2922	100.48
43	B_u	2949	2906	9.63
44	B_u	1495	1473	6.87
45	B_u	1481	1460	1.46
46	B_u	1464	1443	0.48
47	B_u	1387	1367	4.24
48	B_u	1357	1338	2.60
49	B_u	1239	1221	4.78
50	B_u	1063	1047	4.32
51	B_u	1042	1027	2.17
52	B_u	882	869	4.05
53	B_u	451	445	0.11
54	B_u	128	126	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40687.3 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 40105.5 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 PBEPBE/6-31G*

A	B	C
0.48174	0.03746	0.03618

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

Geometric Data calculated at PBEPBE/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.418	2.906	0.000
C2	-1.418	-2.906	0.000
C3	0.006	0.768	0.000
C4	-0.006	-0.768	0.000
C5	-1.418	-1.372	0.000
C6	1.418	1.372	0.000
H7	-2.444	-3.312	0.000
H8	2.444	3.312	0.000
H9	0.899	3.303	0.891
H10	0.899	3.303	-0.891
H11	-0.899	-3.303	-0.891
H12	-0.899	-3.303	0.891
H13	1.972	1.001	-0.884
H14	1.972	1.001	0.884
H15	-1.972	-1.001	-0.884
H16	-1.972	-1.001	0.884
H17	-0.550	1.138	0.885
H18	-0.550	1.138	-0.885
H19	0.550	-1.138	-0.885
H20	0.550	-1.138	0.885

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		6.4661	2.5620	3.9396	5.1320	1.5337	7.3191	1.1037	1.1048	1.1048	6.6868	6.6868	2.1715	2.1715	5.2477	5.2477	2.7887	2.7887	4.2297	4.2297
C2	6.4661		3.9396	2.5620	1.5337	5.1320	1.1037	7.3191	6.6868	6.6868	1.1048	1.1048	5.2477	5.2477	2.1715	2.1715	4.2297	4.2297	2.7887	2.7887
C3	2.5620	3.9396		1.5355	2.5700	1.5358	4.7586	3.5237	2.8321	2.8321	4.2646	4.2646	2.1686	2.1686	2.7972	2.7972	1.1087	1.1087	2.1707	2.1707
C4	3.9396	2.5620	1.5355		1.5358	2.5700	3.5237	4.7586	4.2646	4.2646	2.8321	2.8321	2.7972	2.7972	2.1686	2.1686	2.1707	2.1707	1.1087	1.1087
C5	5.1320	1.5337	2.5700	1.5358		3.9458	2.1946	6.0705	5.2934	5.2934	2.1894	2.1894	4.2316	4.2316	1.1075	1.1075	2.7997	2.7997	2.1700	2.1700
C6	1.5337	5.1320	1.5358	2.5700	3.9458		6.0705	2.1946	2.1894	2.1894	5.2934	5.2934	1.1075	1.1075	4.2316	4.2316	2.1700	2.1700	2.7997	2.7997
H7	7.3191	1.1037	4.7586	3.5237	2.1946	6.0705		8.2319	7.4653	7.4653	1.7833	1.7833	6.2360	6.2360	2.5184	2.5184	4.9168	4.9168	3.8038	3.8038
H8	1.1037	7.3191	3.5237	4.7586	6.0705	2.1946	8.2319		1.7833	1.7833	7.4653	7.4653	2.5184	2.5184	6.2360	6.2360	3.8038	3.8038	4.9168	4.9168
H9	1.1048	6.6868	2.8321	4.2646	5.2934	2.1894	7.4653	1.7833		1.7812	7.0752	6.8473	3.0986	2.5399	5.4705	5.1745	2.6051	3.1526	4.7963	4.4556
H10	1.1048	6.6868	2.8321	4.2646	5.2934	2.1894	7.4653	1.7833	1.7812		6.8473	7.0752	2.5399	3.0986	5.1745	5.4705	3.1526	2.6051	4.4556	4.7963
H11	6.6868	1.1048	4.2646	2.8321	2.1894	5.2934	1.7833	7.4653	7.0752	6.8473		1.7812	5.1745	5.4705	2.5399	3.0986	4.7963	4.4556	2.6051	3.1526
H12	6.6868	1.1048	4.2646	2.8321	2.1894	5.2934	1.7833	7.4653	6.8473	7.0752	1.7812		5.4705	5.1745	3.0986	2.5399	4.4556	4.7963	3.1526	2.6051
H13	2.1715	5.2477	2.1686	2.7972	4.2316	1.1075	6.2360	2.5184	3.0986	2.5399	5.1745	5.4705		1.7686	4.4237	4.7641	3.0836	2.5256	2.5695	3.1197
H14	2.1715	5.2477	2.1686	2.7972	4.2316	1.1075	6.2360	2.5184	2.5399	3.0986	5.4705	5.1745	1.7686		4.7641	4.4237	2.5256	3.0836	3.1197	2.5695
H15	5.2477	2.1715	2.7972	2.1686	1.1075	4.2316	2.5184	6.2360	5.4705	5.1745	2.5399	3.0986	4.4237	4.7641		1.7686	3.1197	2.5695	2.5256	3.0836
H16	5.2477	2.1715	2.7972	2.1686	1.1075	4.2316	2.5184	6.2360	5.1745	5.4705	3.0986	2.5399	4.7641	4.4237	1.7686		2.5695	3.1197	3.0836	2.5256
H17	2.7887	4.2297	1.1087	2.1707	2.7997	2.1700	4.9168	3.8038	2.6051	3.1526	4.7963	4.4556	3.0836	2.5256	3.1197	2.5695		1.7698	3.0862	2.5283
H18	2.7887	4.2297	1.1087	2.1707	2.7997	2.1700	4.9168	3.8038	3.1526	2.6051	4.4556	4.7963	2.5256	3.0836	2.5695	3.1197	1.7698		2.5283	3.0862
H19	4.2297	2.7887	2.1707	1.1087	2.1700	2.7997	3.8038	4.9168	4.7963	4.4556	2.6051	3.1526	2.5695	3.1197	2.5256	3.0836	3.0862	2.5283		1.7698
H20	4.2297	2.7887	2.1707	1.1087	2.1700	2.7997	3.8038	4.9168	4.4556	4.7963	3.1526	2.6051	3.1197	2.5695	3.0836	2.5256	2.5283	3.0862	1.7698

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.163	C1	C6	H13	109.546
C1	C6	H14	109.546	C2	C5	C4	113.163
C2	C5	H15	109.546	C2	C5	H16	109.546
C3	C4	C5	113.607	C3	C4	H19	109.298
C3	C4	H20	109.298	C3	C6	H13	109.180
C3	C6	H14	109.180	C4	C3	C6	113.607
C4	C3	H17	109.298	C4	C3	H18	109.298
C4	C5	H15	109.180	C4	C5	H16	109.180
C5	C2	H7	111.588	C5	C2	H11	111.111
C5	C2	H12	111.111	C5	C4	H19	109.220
C5	C4	H20	109.220	C6	C1	H8	111.588
C6	C1	H9	111.111	C6	C1	H10	111.111
C6	C3	H17	109.220	C6	C3	H18	109.220
H7	C2	H11	107.701	H7	C2	H12	107.701
H8	C1	H9	107.701	H8	C1	H10	107.701
H9	C1	H10	107.438	H11	C2	H12	107.438
H13	C6	H14	105.973	H15	C5	H16	105.973
H17	C3	H18	105.912	H19	C4	H20	105.912

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.482
2	C	-0.482
3	C	-0.274
4	C	-0.274
5	C	-0.279
6	C	-0.279
7	H	0.155
8	H	0.155
9	H	0.155
10	H	0.155
11	H	0.155
12	H	0.155
13	H	0.145
14	H	0.145
15	H	0.145
16	H	0.145
17	H	0.140
18	H	0.140
19	H	0.140
20	H	0.140

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.419	-0.073	0.000
y	-0.073	-42.302	0.000
z	0.000	0.000	-40.668

Traceless
	x	y	z
x	0.066	-0.073	0.000
y	-0.073	-1.258	0.000
z	0.000	0.000	1.192

Polar
3z²-r²	2.385
x²-y²	0.883
xy	-0.073
xz	0.000
yz	0.000

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

	x	y	z
x	9.875	1.294	0.000
y	1.294	11.386	0.000
z	0.000	0.000	8.859

<r²> (average value of r²) Å²

<r²>	321.272
(<r²>)^1/2	17.924

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: PBEPBE/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: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)