CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-236.186115
Energy at 298.15K	-236.201306
HF Energy	-235.367038
Nuclear repulsion energy	244.503059

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 MP2=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3191	3007	0.00
2	A_g	3102	2922	0.00
3	A_g	3092	2914	0.00
4	A_g	3075	2897	0.00
5	A_g	1572	1481	0.00
6	A_g	1557	1467	0.00
7	A_g	1550	1461	0.00
8	A_g	1473	1387	0.00
9	A_g	1459	1375	0.00
10	A_g	1379	1299	0.00
11	A_g	1202	1132	0.00
12	A_g	1122	1057	0.00
13	A_g	1063	1002	0.00
14	A_g	940	886	0.00
15	A_g	378	356	0.00
16	A_g	306	288	0.00
17	A_u	3191	3006	83.49
18	A_u	3151	2969	76.87
19	A_u	3126	2946	0.67
20	A_u	1565	1475	13.82
21	A_u	1378	1299	0.94
22	A_u	1299	1224	0.01
23	A_u	1046	985	0.45
24	A_u	835	787	1.31
25	A_u	749	705	4.86
26	A_u	267	251	0.00
27	A_u	103	97	0.00
28	A_u	77	72	0.01
29	B_g	3190	3006	0.00
30	B_g	3142	2960	0.00
31	B_g	3115	2935	0.00
32	B_g	1566	1475	0.00
33	B_g	1370	1291	0.00
34	B_g	1352	1274	0.00
35	B_g	1257	1184	0.00
36	B_g	940	885	0.00
37	B_g	768	724	0.00
38	B_g	255	241	0.00
39	B_g	156	147	0.00
40	B_u	3191	3007	61.68
41	B_u	3101	2922	61.60
42	B_u	3095	2916	78.13
43	B_u	3079	2901	12.01
44	B_u	1577	1486	8.24
45	B_u	1564	1473	1.75
46	B_u	1551	1461	0.48
47	B_u	1472	1387	6.29
48	B_u	1436	1353	1.22
49	B_u	1305	1230	1.46
50	B_u	1120	1055	4.43
51	B_u	1100	1037	2.40
52	B_u	928	875	3.56
53	B_u	479	451	0.08
54	B_u	135	127	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42745.2 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 40274.5 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 MP2=FULL/6-31G*

A	B	C
0.48776	0.03811	0.03679

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.387	2.891	0.000
C2	-1.387	-2.891	0.000
C3	0.000	0.763	0.000
C4	0.000	-0.763	0.000
C5	-1.401	-1.366	0.000
C6	1.401	1.366	0.000
H7	-2.400	-3.302	0.000
H8	2.400	3.302	0.000
H9	0.869	3.275	0.884
H10	0.869	3.275	-0.884
H11	-0.869	-3.275	-0.884
H12	-0.869	-3.275	0.884
H13	1.949	1.003	-0.878
H14	1.949	1.003	0.878
H15	-1.949	-1.003	-0.878
H16	-1.949	-1.003	0.878
H17	-0.550	1.126	0.878
H18	-0.550	1.126	-0.878
H19	0.550	-1.126	-0.878
H20	0.550	-1.126	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		6.4128	2.5403	3.9079	5.0887	1.5247	7.2590	1.0937	1.0941	1.0941	6.6251	6.6251	2.1567	2.1567	5.2021	5.2021	2.7638	2.7638	4.1960	4.1960
C2	6.4128		3.9079	2.5403	1.5247	5.0887	1.0937	7.2590	6.6251	6.6251	1.0941	1.0941	5.2021	5.2021	2.1567	2.1567	4.1960	4.1960	2.7638	2.7638
C3	2.5403	3.9079		1.5252	2.5485	1.5253	4.7203	3.4942	2.8017	2.8017	4.2239	4.2239	2.1511	2.1511	2.7726	2.7726	1.0982	1.0982	2.1541	2.1541
C4	3.9079	2.5403	1.5252		1.5253	2.5485	3.4942	4.7203	4.2239	4.2239	2.8017	2.8017	2.7726	2.7726	2.1511	2.1511	2.1541	2.1541	1.0982	1.0982
C5	5.0887	1.5247	2.5485	1.5253		3.9136	2.1784	6.0200	5.2419	5.2419	2.1698	2.1698	4.1960	4.1960	1.0969	1.0969	2.7760	2.7760	2.1529	2.1529
C6	1.5247	5.0887	1.5253	2.5485	3.9136		6.0200	2.1784	2.1698	2.1698	5.2419	5.2419	1.0969	1.0969	4.1960	4.1960	2.1529	2.1529	2.7760	2.7760
H7	7.2590	1.0937	4.7203	3.4942	2.1784	6.0200		8.1643	7.3978	7.3978	1.7685	1.7685	6.1823	6.1823	2.5017	2.5017	4.8784	4.8784	3.7699	3.7699
H8	1.0937	7.2590	3.4942	4.7203	6.0200	2.1784	8.1643		1.7685	1.7685	7.3978	7.3978	2.5017	2.5017	6.1823	6.1823	3.7699	3.7699	4.8784	4.8784
H9	1.0941	6.6251	2.8017	4.2239	5.2419	2.1698	7.3978	1.7685		1.7674	7.0039	6.7773	3.0714	2.5162	5.4173	5.1230	2.5756	3.1207	4.7515	4.4127
H10	1.0941	6.6251	2.8017	4.2239	5.2419	2.1698	7.3978	1.7685	1.7674		6.7773	7.0039	2.5162	3.0714	5.1230	5.4173	3.1207	2.5756	4.4127	4.7515
H11	6.6251	1.0941	4.2239	2.8017	2.1698	5.2419	1.7685	7.3978	7.0039	6.7773		1.7674	5.1230	5.4173	2.5162	3.0714	4.7515	4.4127	2.5756	3.1207
H12	6.6251	1.0941	4.2239	2.8017	2.1698	5.2419	1.7685	7.3978	6.7773	7.0039	1.7674		5.4173	5.1230	3.0714	2.5162	4.4127	4.7515	3.1207	2.5756
H13	2.1567	5.2021	2.1511	2.7726	4.1960	1.0969	6.1823	2.5017	3.0714	2.5162	5.1230	5.4173		1.7554	4.3842	4.7226	3.0570	2.5022	2.5474	3.0941
H14	2.1567	5.2021	2.1511	2.7726	4.1960	1.0969	6.1823	2.5017	2.5162	3.0714	5.4173	5.1230	1.7554		4.7226	4.3842	2.5022	3.0570	3.0941	2.5474
H15	5.2021	2.1567	2.7726	2.1511	1.0969	4.1960	2.5017	6.1823	5.4173	5.1230	2.5162	3.0714	4.3842	4.7226		1.7554	3.0941	2.5474	2.5022	3.0570
H16	5.2021	2.1567	2.7726	2.1511	1.0969	4.1960	2.5017	6.1823	5.1230	5.4173	3.0714	2.5162	4.7226	4.3842	1.7554		2.5474	3.0941	3.0570	2.5022
H17	2.7638	4.1960	1.0982	2.1541	2.7760	2.1529	4.8784	3.7699	2.5756	3.1207	4.7515	4.4127	3.0570	2.5022	3.0941	2.5474		1.7570	3.0604	2.5059
H18	2.7638	4.1960	1.0982	2.1541	2.7760	2.1529	4.8784	3.7699	3.1207	2.5756	4.4127	4.7515	2.5022	3.0570	2.5474	3.0941	1.7570		2.5059	3.0604
H19	4.1960	2.7638	2.1541	1.0982	2.1529	2.7760	3.7699	4.8784	4.7515	4.4127	2.5756	3.1207	2.5474	3.0941	2.5022	3.0570	3.0604	2.5059		1.7570
H20	4.1960	2.7638	2.1541	1.0982	2.1529	2.7760	3.7699	4.8784	4.4127	4.7515	3.1207	2.5756	3.0941	2.5474	3.0570	2.5022	2.5059	3.0604	1.7570

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.793	C1	C6	H13	109.625
C1	C6	H14	109.625	C2	C5	C4	112.793
C2	C5	H15	109.625	C2	C5	H16	109.625
C3	C4	C5	113.321	C3	C4	H19	109.307
C3	C4	H20	109.307	C3	C6	H13	109.150
C3	C6	H14	109.150	C4	C3	C6	113.321
C4	C3	H17	109.307	C4	C3	H18	109.307
C4	C5	H15	109.150	C4	C5	H16	109.150
C5	C2	H7	111.536	C5	C2	H11	110.834
C5	C2	H12	110.834	C5	C4	H19	109.211
C5	C4	H20	109.211	C6	C1	H8	111.536
C6	C1	H9	110.834	C6	C1	H10	110.834
C6	C3	H17	109.211	C6	C3	H18	109.211
H7	C2	H11	107.868	H7	C2	H12	107.868
H8	C1	H9	107.868	H8	C1	H10	107.868
H9	C1	H10	107.748	H11	C2	H12	107.748
H13	C6	H14	106.286	H15	C5	H16	106.286
H17	C3	H18	106.240	H19	C4	H20	106.240

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)