CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-236.723657
Energy at 298.15K	-236.738507
HF Energy	-236.723657
Nuclear repulsion energy	242.525413

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3056	3005	0.00
2	A_g	2977	2928	0.00
3	A_g	2960	2911	0.00
4	A_g	2943	2895	0.00
5	A_g	1490	1466	0.00
6	A_g	1472	1448	0.00
7	A_g	1464	1440	0.00
8	A_g	1391	1368	0.00
9	A_g	1373	1351	0.00
10	A_g	1308	1286	0.00
11	A_g	1138	1120	0.00
12	A_g	1062	1044	0.00
13	A_g	1011	994	0.00
14	A_g	891	876	0.00
15	A_g	359	353	0.00
16	A_g	288	283	0.00
17	A_u	3049	2999	107.54
18	A_u	3010	2960	85.47
19	A_u	2981	2932	0.23
20	A_u	1482	1457	13.81
21	A_u	1308	1287	0.81
22	A_u	1225	1205	0.02
23	A_u	991	975	0.69
24	A_u	789	776	1.90
25	A_u	720	708	6.22
26	A_u	252	247	0.00
27	A_u	100	98	0.00
28	A_u	73	72	0.01
29	B_g	3049	2998	0.00
30	B_g	2998	2948	0.00
31	B_g	2969	2920	0.00
32	B_g	1482	1458	0.00
33	B_g	1301	1280	0.00
34	B_g	1281	1260	0.00
35	B_g	1180	1160	0.00
36	B_g	887	873	0.00
37	B_g	732	720	0.00
38	B_g	240	236	0.00
39	B_g	149	147	0.00
40	B_u	3056	3005	75.36
41	B_u	2977	2928	80.50
42	B_u	2963	2914	103.32
43	B_u	2948	2899	9.94
44	B_u	1495	1470	6.96
45	B_u	1481	1457	1.44
46	B_u	1464	1440	0.48
47	B_u	1389	1366	4.15
48	B_u	1359	1337	2.68
49	B_u	1239	1218	4.76
50	B_u	1063	1045	4.39
51	B_u	1043	1025	2.12
52	B_u	882	868	4.06
53	B_u	453	445	0.11
54	B_u	126	124	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40682.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 40011.1 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 PBEPBEultrafine/6-31G*

A	B	C
0.48228	0.03745	0.03617

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.431	2.927	0.000
C2	-1.431	-2.927	0.000
C3	0.009	0.773	0.000
C4	-0.009	-0.773	0.000
C5	-1.431	-1.381	0.000
C6	1.431	1.381	0.000
H7	-2.454	-3.338	0.000
H8	2.454	3.338	0.000
H9	0.905	3.315	0.889
H10	0.905	3.315	-0.889
H11	-0.905	-3.315	-0.889
H12	-0.905	-3.315	0.889
H13	1.969	1.019	-0.894
H14	1.969	1.019	0.894
H15	-1.969	-1.019	-0.894
H16	-1.969	-1.019	0.894
H17	-0.539	1.140	0.887
H18	-0.539	1.140	-0.887
H19	0.539	-1.140	-0.887
H20	0.539	-1.140	0.887

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		6.5163	2.5816	3.9699	5.1723	1.5458	7.3719	1.1027	1.1033	1.1033	6.7238	6.7238	2.1752	2.1752	5.2844	5.2844	2.8037	2.8037	4.2573	4.2573
C2	6.5163		3.9699	2.5816	1.5458	5.1723	1.1027	7.3719	6.7238	6.7238	1.1033	1.1033	5.2844	5.2844	2.1752	2.1752	4.2573	4.2573	2.8037	2.8037
C3	2.5816	3.9699		1.5452	2.5907	1.5469	4.7919	3.5442	2.8385	2.8385	4.2816	4.2816	2.1682	2.1682	2.8139	2.8139	1.1055	1.1055	2.1740	2.1740
C4	3.9699	2.5816	1.5452		1.5469	2.5907	3.5442	4.7919	4.2816	4.2816	2.8385	2.8385	2.8139	2.8139	2.1682	2.1682	2.1740	2.1740	1.1055	1.1055
C5	5.1723	1.5458	2.5907	1.5469		3.9776	2.2081	6.1127	5.3199	5.3199	2.1920	2.1920	4.2562	4.2562	1.1048	1.1048	2.8178	2.8178	2.1737	2.1737
C6	1.5458	5.1723	1.5469	2.5907	3.9776		6.1127	2.2081	2.1920	2.1920	5.3199	5.3199	1.1048	1.1048	4.2562	4.2562	2.1737	2.1737	2.8178	2.8178
H7	7.3719	1.1027	4.7919	3.5442	2.2081	6.1127		8.2861	7.5057	7.5057	1.7862	1.7862	6.2722	6.2722	2.5327	2.5327	4.9505	4.9505	3.8179	3.8179
H8	1.1027	7.3719	3.5442	4.7919	6.1127	2.2081	8.2861		1.7862	1.7862	7.5057	7.5057	2.5327	2.5327	6.2722	6.2722	3.8179	3.8179	4.9505	4.9505
H9	1.1033	6.7238	2.8385	4.2816	5.3199	2.1920	7.5057	1.7862		1.7790	7.0986	6.8721	3.0957	2.5302	5.4972	5.1997	2.6105	3.1577	4.8099	4.4697
H10	1.1033	6.7238	2.8385	4.2816	5.3199	2.1920	7.5057	1.7862	1.7790		6.8721	7.0986	2.5302	3.0957	5.1997	5.4972	3.1577	2.6105	4.4697	4.8099
H11	6.7238	1.1033	4.2816	2.8385	2.1920	5.3199	1.7862	7.5057	7.0986	6.8721		1.7790	5.1997	5.4972	2.5302	3.0957	4.8099	4.4697	2.6105	3.1577
H12	6.7238	1.1033	4.2816	2.8385	2.1920	5.3199	1.7862	7.5057	6.8721	7.0986	1.7790		5.4972	5.1997	3.0957	2.5302	4.4697	4.8099	3.1577	2.6105
H13	2.1752	5.2844	2.1682	2.8139	4.2562	1.1048	6.2722	2.5327	3.0957	2.5302	5.1997	5.4972		1.7885	4.4330	4.7802	3.0783	2.5105	2.5892	3.1428
H14	2.1752	5.2844	2.1682	2.8139	4.2562	1.1048	6.2722	2.5327	2.5302	3.0957	5.4972	5.1997	1.7885		4.7802	4.4330	2.5105	3.0783	3.1428	2.5892
H15	5.2844	2.1752	2.8139	2.1682	1.1048	4.2562	2.5327	6.2722	5.4972	5.1997	2.5302	3.0957	4.4330	4.7802		1.7885	3.1428	2.5892	2.5105	3.0783
H16	5.2844	2.1752	2.8139	2.1682	1.1048	4.2562	2.5327	6.2722	5.1997	5.4972	3.0957	2.5302	4.7802	4.4330	1.7885		2.5892	3.1428	3.0783	2.5105
H17	2.8037	4.2573	1.1055	2.1740	2.8178	2.1737	4.9505	3.8179	2.6105	3.1577	4.8099	4.4697	3.0783	2.5105	3.1428	2.5892		1.7742	3.0836	2.5221
H18	2.8037	4.2573	1.1055	2.1740	2.8178	2.1737	4.9505	3.8179	3.1577	2.6105	4.4697	4.8099	2.5105	3.0783	2.5892	3.1428	1.7742		2.5221	3.0836
H19	4.2573	2.8037	2.1740	1.1055	2.1737	2.8178	3.8179	4.9505	4.8099	4.4697	2.6105	3.1577	2.5892	3.1428	2.5105	3.0783	3.0836	2.5221		1.7742
H20	4.2573	2.8037	2.1740	1.1055	2.1737	2.8178	3.8179	4.9505	4.4697	4.8099	3.1577	2.6105	3.1428	2.5892	3.0783	2.5105	2.5221	3.0836	1.7742

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.178	C1	C6	H13	109.165
C1	C6	H14	109.165	C2	C5	C4	113.178
C2	C5	H15	109.165	C2	C5	H16	109.165
C3	C4	C5	113.825	C3	C4	H19	109.076
C3	C4	H20	109.076	C3	C6	H13	108.561
C3	C6	H14	108.561	C4	C3	C6	113.825
C4	C3	H17	109.076	C4	C3	H18	109.076
C4	C5	H15	108.561	C4	C5	H16	108.561
C5	C2	H7	111.874	C5	C2	H11	110.557
C5	C2	H12	110.557	C5	C4	H19	108.943
C5	C4	H20	108.943	C6	C1	H8	111.874
C6	C1	H9	110.557	C6	C1	H10	110.557
C6	C3	H17	108.943	C6	C3	H18	108.943
H7	C2	H11	108.127	H7	C2	H12	108.127
H8	C1	H9	108.127	H8	C1	H10	108.127
H9	C1	H10	107.447	H11	C2	H12	107.447
H13	C6	H14	108.087	H15	C5	H16	108.087
H17	C3	H18	106.738	H19	C4	H20	106.738

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	-41.416	-0.066	0.000
y	-0.066	-42.276	0.000
z	0.000	0.000	-40.681

Traceless
	x	y	z
x	0.063	-0.066	0.000
y	-0.066	-1.228	0.000
z	0.000	0.000	1.165

Polar
3z²-r²	2.330
x²-y²	0.860
xy	-0.066
xz	0.000
yz	0.000

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

	x	y	z
x	9.874	1.290	0.000
y	1.290	11.388	0.000
z	0.000	0.000	8.859

<r²> (average value of r²) Å²

<r²>	321.362
(<r²>)^1/2	17.927

All results from a given calculation for C₆H₁₄ (Hexane)

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

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)