CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-237.125689
Energy at 298.15K	-237.140599
HF Energy	-237.125689
Nuclear repulsion energy	243.382174

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3098	2990	0.00
2	A_g	3024	2918	0.00
3	A_g	3012	2907	0.00
4	A_g	2997	2892	0.00
5	A_g	1520	1467	0.00
6	A_g	1501	1449	0.00
7	A_g	1493	1441	0.00
8	A_g	1416	1367	0.00
9	A_g	1398	1349	0.00
10	A_g	1336	1289	0.00
11	A_g	1158	1117	0.00
12	A_g	1073	1036	0.00
13	A_g	1014	979	0.00
14	A_g	898	866	0.00
15	A_g	357	345	0.00
16	A_g	282	272	0.00
17	A_u	3094	2986	137.33
18	A_u	3061	2954	78.94
19	A_u	3032	2926	0.14
20	A_u	1512	1459	9.25
21	A_u	1336	1289	0.80
22	A_u	1255	1211	0.01
23	A_u	1005	969	0.36
24	A_u	794	767	1.07
25	A_u	721	696	4.31
26	A_u	249	240	0.00
27	A_u	100	97	0.00
28	A_u	70	68	0.02
29	B_g	3093	2985	0.00
30	B_g	3048	2942	0.00
31	B_g	3019	2914	0.00
32	B_g	1512	1459	0.00
33	B_g	1333	1286	0.00
34	B_g	1309	1263	0.00
35	B_g	1210	1168	0.00
36	B_g	896	864	0.00
37	B_g	735	709	0.00
38	B_g	237	229	0.00
39	B_g	145	140	0.00
40	B_u	3098	2989	90.48
41	B_u	3023	2918	89.87
42	B_u	3016	2910	107.67
43	B_u	3001	2896	9.83
44	B_u	1524	1471	2.94
45	B_u	1511	1458	0.72
46	B_u	1493	1441	0.41
47	B_u	1414	1364	1.31
48	B_u	1385	1337	3.71
49	B_u	1267	1223	9.22
50	B_u	1073	1035	2.85
51	B_u	1052	1015	0.22
52	B_u	889	858	2.70
53	B_u	446	431	0.08
54	B_u	125	120	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41328.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 39881.9 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 TPSSh/6-31G(2df,p)

A	B	C
0.48560	0.03765	0.03636

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.416	2.897	0.000
C2	-1.416	-2.897	0.000
C3	0.005	0.766	0.000
C4	-0.005	-0.766	0.000
C5	-1.416	-1.365	0.000
C6	1.416	1.365	0.000
H7	-2.436	-3.297	0.000
H8	2.436	3.297	0.000
H9	0.902	3.291	0.884
H10	0.902	3.291	-0.884
H11	-0.902	-3.291	-0.884
H12	-0.902	-3.291	0.884
H13	1.965	0.998	-0.878
H14	1.965	0.998	0.878
H15	-1.965	-0.998	-0.878
H16	-1.965	-0.998	0.878
H17	-0.545	1.134	0.878
H18	-0.545	1.134	-0.878
H19	0.545	-1.134	-0.878
H20	0.545	-1.134	0.878

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		6.4497	2.5558	3.9296	5.1181	1.5317	7.2946	1.0950	1.0961	1.0961	6.6674	6.6674	2.1627	2.1627	5.2327	5.2327	2.7798	2.7798	4.2167	4.2167
C2	6.4497		3.9296	2.5558	1.5317	5.1181	1.0950	7.2946	6.6674	6.6674	1.0961	1.0961	5.2327	5.2327	2.1627	2.1627	4.2167	4.2167	2.7798	2.7798
C3	2.5558	3.9296		1.5327	2.5623	1.5333	4.7403	3.5091	2.8217	2.8217	4.2508	4.2508	2.1603	2.1603	2.7869	2.7869	1.0995	1.0995	2.1619	2.1619
C4	3.9296	2.5558	1.5327		1.5333	2.5623	3.5091	4.7403	4.2508	4.2508	2.8217	2.8217	2.7869	2.7869	2.1603	2.1603	2.1619	2.1619	1.0995	1.0995
C5	5.1181	1.5317	2.5623	1.5333		3.9348	2.1843	6.0482	5.2766	5.2766	2.1806	2.1806	4.2183	4.2183	1.0984	1.0984	2.7888	2.7888	2.1616	2.1616
C6	1.5317	5.1181	1.5333	2.5623	3.9348		6.0482	2.1843	2.1806	2.1806	5.2766	5.2766	1.0984	1.0984	4.2183	4.2183	2.1616	2.1616	2.7888	2.7888
H7	7.2946	1.0950	4.7403	3.5091	2.1843	6.0482		8.1988	7.4386	7.4386	1.7702	1.7702	6.2123	6.2123	2.5054	2.5054	4.8971	4.8971	3.7863	3.7863
H8	1.0950	7.2946	3.5091	4.7403	6.0482	2.1843	8.1988		1.7702	1.7702	7.4386	7.4386	2.5054	2.5054	6.2123	6.2123	3.7863	3.7863	4.8971	4.8971
H9	1.0961	6.6674	2.8217	4.2508	5.2766	2.1806	7.4386	1.7702		1.7682	7.0508	6.8254	3.0809	2.5275	5.4523	5.1598	2.5978	3.1391	4.7766	4.4397
H10	1.0961	6.6674	2.8217	4.2508	5.2766	2.1806	7.4386	1.7702	1.7682		6.8254	7.0508	2.5275	3.0809	5.1598	5.4523	3.1391	2.5978	4.4397	4.7766
H11	6.6674	1.0961	4.2508	2.8217	2.1806	5.2766	1.7702	7.4386	7.0508	6.8254		1.7682	5.1598	5.4523	2.5275	3.0809	4.7766	4.4397	2.5978	3.1391
H12	6.6674	1.0961	4.2508	2.8217	2.1806	5.2766	1.7702	7.4386	6.8254	7.0508	1.7682		5.4523	5.1598	3.0809	2.5275	4.4397	4.7766	3.1391	2.5978
H13	2.1627	5.2327	2.1603	2.7869	4.2183	1.0984	6.2123	2.5054	3.0809	2.5275	5.1598	5.4523		1.7554	4.4087	4.7453	3.0665	2.5141	2.5620	3.1059
H14	2.1627	5.2327	2.1603	2.7869	4.2183	1.0984	6.2123	2.5054	2.5275	3.0809	5.4523	5.1598	1.7554		4.7453	4.4087	2.5141	3.0665	3.1059	2.5620
H15	5.2327	2.1627	2.7869	2.1603	1.0984	4.2183	2.5054	6.2123	5.4523	5.1598	2.5275	3.0809	4.4087	4.7453		1.7554	3.1059	2.5620	2.5141	3.0665
H16	5.2327	2.1627	2.7869	2.1603	1.0984	4.2183	2.5054	6.2123	5.1598	5.4523	3.0809	2.5275	4.7453	4.4087	1.7554		2.5620	3.1059	3.0665	2.5141
H17	2.7798	4.2167	1.0995	2.1619	2.7888	2.1616	4.8971	3.7863	2.5978	3.1391	4.7766	4.4397	3.0665	2.5141	3.1059	2.5620		1.7562	3.0686	2.5164
H18	2.7798	4.2167	1.0995	2.1619	2.7888	2.1616	4.8971	3.7863	3.1391	2.5978	4.4397	4.7766	2.5141	3.0665	2.5620	3.1059	1.7562		2.5164	3.0686
H19	4.2167	2.7798	2.1619	1.0995	2.1616	2.7888	3.7863	4.8971	4.7766	4.4397	2.5978	3.1391	2.5620	3.1059	2.5141	3.0665	3.0686	2.5164		1.7562
H20	4.2167	2.7798	2.1619	1.0995	2.1616	2.7888	3.7863	4.8971	4.4397	4.7766	3.1391	2.5978	3.1059	2.5620	3.0665	2.5141	2.5164	3.0686	1.7562

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.000	C1	C6	H13	109.526
C1	C6	H14	109.526	C2	C5	C4	113.000
C2	C5	H15	109.526	C2	C5	H16	109.526
C3	C4	C5	113.378	C3	C4	H19	109.333
C3	C4	H20	109.333	C3	C6	H13	109.233
C3	C6	H14	109.233	C4	C3	C6	113.378
C4	C3	H17	109.333	C4	C3	H18	109.333
C4	C5	H15	109.233	C4	C5	H16	109.233
C5	C2	H7	111.436	C5	C2	H11	111.076
C5	C2	H12	111.076	C5	C4	H19	109.266
C5	C4	H20	109.266	C6	C1	H8	111.436
C6	C1	H9	111.076	C6	C1	H10	111.076
C6	C3	H17	109.266	C6	C3	H18	109.266
H7	C2	H11	107.776	H7	C2	H12	107.776
H8	C1	H9	107.776	H8	C1	H10	107.776
H9	C1	H10	107.526	H11	C2	H12	107.526
H13	C6	H14	106.089	H15	C5	H16	106.089
H17	C3	H18	106.001	H19	C4	H20	106.001

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)