CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-236.157435
Energy at 298.15K	-236.172604
HF Energy	-235.367025
Nuclear repulsion energy	244.273904

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3190	3008	0.00
2	A_g	3101	2924	0.00
3	A_g	3092	2916	0.00
4	A_g	3075	2899	0.00
5	A_g	1572	1482	0.00
6	A_g	1557	1468	0.00
7	A_g	1550	1461	0.00
8	A_g	1471	1387	0.00
9	A_g	1458	1374	0.00
10	A_g	1378	1299	0.00
11	A_g	1200	1132	0.00
12	A_g	1120	1056	0.00
13	A_g	1062	1001	0.00
14	A_g	938	885	0.00
15	A_g	377	356	0.00
16	A_g	305	287	0.00
17	A_u	3190	3008	85.00
18	A_u	3151	2971	76.73
19	A_u	3126	2948	0.66
20	A_u	1565	1475	13.61
21	A_u	1377	1299	0.95
22	A_u	1298	1224	0.01
23	A_u	1044	984	0.44
24	A_u	834	786	1.28
25	A_u	747	705	4.78
26	A_u	265	250	0.00
27	A_u	101	95	0.00
28	A_u	76	72	0.01
29	B_g	3189	3008	0.00
30	B_g	3142	2963	0.00
31	B_g	3115	2937	0.00
32	B_g	1565	1476	0.00
33	B_g	1368	1290	0.00
34	B_g	1351	1274	0.00
35	B_g	1256	1185	0.00
36	B_g	938	885	0.00
37	B_g	767	723	0.00
38	B_g	253	239	0.00
39	B_g	155	146	0.00
40	B_u	3190	3008	62.20
41	B_u	3101	2924	62.38
42	B_u	3094	2918	78.10
43	B_u	3079	2904	11.99
44	B_u	1576	1486	7.98
45	B_u	1563	1474	1.71
46	B_u	1550	1462	0.48
47	B_u	1471	1387	6.00
48	B_u	1435	1353	1.31
49	B_u	1303	1229	1.66
50	B_u	1118	1055	4.30
51	B_u	1099	1036	2.35
52	B_u	927	874	3.51
53	B_u	477	450	0.08
54	B_u	134	127	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42716.2 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 40281.4 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 MP2/6-31G*

A	B	C
0.48742	0.03801	0.03670

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.412	2.877	0.000
C2	-1.412	-2.877	0.000
C3	0.005	0.763	0.000
C4	-0.005	-0.763	0.000
C5	-1.412	-1.352	0.000
C6	1.412	1.352	0.000
H7	-2.431	-3.275	0.000
H8	2.431	3.275	0.000
H9	0.899	3.267	0.884
H10	0.899	3.267	-0.884
H11	-0.899	-3.267	-0.884
H12	-0.899	-3.267	0.884
H13	1.957	0.983	-0.878
H14	1.957	0.983	0.878
H15	-1.957	-0.983	-0.878
H16	-1.957	-0.983	0.878
H17	-0.541	1.130	0.879
H18	-0.541	1.130	-0.879
H19	0.541	-1.130	-0.879
H20	0.541	-1.130	0.879

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		6.4095	2.5395	3.9058	5.0853	1.5250	7.2538	1.0939	1.0944	1.0944	6.6229	6.6229	2.1570	2.1570	5.1987	5.1987	2.7638	2.7638	4.1939	4.1939
C2	6.4095		3.9058	2.5395	1.5250	5.0853	1.0939	7.2538	6.6229	6.6229	1.0944	1.0944	5.1987	5.1987	2.1570	2.1570	4.1939	4.1939	2.7638	2.7638
C3	2.5395	3.9058		1.5253	2.5458	1.5254	4.7160	3.4924	2.8016	2.8016	4.2230	4.2230	2.1516	2.1516	2.7699	2.7699	1.0985	1.0985	2.1548	2.1548
C4	3.9058	2.5395	1.5253		1.5254	2.5458	3.4924	4.7160	4.2230	4.2230	2.8016	2.8016	2.7699	2.7699	2.1516	2.1516	2.1548	2.1548	1.0985	1.0985
C5	5.0853	1.5250	2.5458	1.5254		3.9101	2.1765	6.0151	5.2394	5.2394	2.1708	2.1708	4.1927	4.1927	1.0972	1.0972	2.7737	2.7737	2.1535	2.1535
C6	1.5250	5.0853	1.5254	2.5458	3.9101		6.0151	2.1765	2.1708	2.1708	5.2394	5.2394	1.0972	1.0972	4.1927	4.1927	2.1535	2.1535	2.7737	2.7737
H7	7.2538	1.0939	4.7160	3.4924	2.1765	6.0151		8.1577	7.3934	7.3934	1.7695	1.7695	6.1777	6.1777	2.4995	2.4995	4.8738	4.8738	3.7692	3.7692
H8	1.0939	7.2538	3.4924	4.7160	6.0151	2.1765	8.1577		1.7695	1.7695	7.3934	7.3934	2.4995	2.4995	6.1777	6.1777	3.7692	3.7692	4.8738	4.8738
H9	1.0944	6.6229	2.8016	4.2230	5.2394	2.1708	7.3934	1.7695		1.7682	7.0027	6.7758	3.0724	2.5166	5.4152	5.1203	2.5760	3.1217	4.7508	4.4114
H10	1.0944	6.6229	2.8016	4.2230	5.2394	2.1708	7.3934	1.7695	1.7682		6.7758	7.0027	2.5166	3.0724	5.1203	5.4152	3.1217	2.5760	4.4114	4.7508
H11	6.6229	1.0944	4.2230	2.8016	2.1708	5.2394	1.7695	7.3934	7.0027	6.7758		1.7682	5.1203	5.4152	2.5166	3.0724	4.7508	4.4114	2.5760	3.1217
H12	6.6229	1.0944	4.2230	2.8016	2.1708	5.2394	1.7695	7.3934	6.7758	7.0027	1.7682		5.4152	5.1203	3.0724	2.5166	4.4114	4.7508	3.1217	2.5760
H13	2.1570	5.1987	2.1516	2.7699	4.1927	1.0972	6.1777	2.4995	3.0724	2.5166	5.1203	5.4152		1.7569	4.3806	4.7197	3.0579	2.5022	2.5443	3.0924
H14	2.1570	5.1987	2.1516	2.7699	4.1927	1.0972	6.1777	2.4995	2.5166	3.0724	5.4152	5.1203	1.7569		4.7197	4.3806	2.5022	3.0579	3.0924	2.5443
H15	5.1987	2.1570	2.7699	2.1516	1.0972	4.1927	2.4995	6.1777	5.4152	5.1203	2.5166	3.0724	4.3806	4.7197		1.7569	3.0924	2.5443	2.5022	3.0579
H16	5.1987	2.1570	2.7699	2.1516	1.0972	4.1927	2.4995	6.1777	5.1203	5.4152	3.0724	2.5166	4.7197	4.3806	1.7569		2.5443	3.0924	3.0579	2.5022
H17	2.7638	4.1939	1.0985	2.1548	2.7737	2.1535	4.8738	3.7692	2.5760	3.1217	4.7508	4.4114	3.0579	2.5022	3.0924	2.5443		1.7585	3.0615	2.5061
H18	2.7638	4.1939	1.0985	2.1548	2.7737	2.1535	4.8738	3.7692	3.1217	2.5760	4.4114	4.7508	2.5022	3.0579	2.5443	3.0924	1.7585		2.5061	3.0615
H19	4.1939	2.7638	2.1548	1.0985	2.1535	2.7737	3.7692	4.8738	4.7508	4.4114	2.5760	3.1217	2.5443	3.0924	2.5022	3.0579	3.0615	2.5061		1.7585
H20	4.1939	2.7638	2.1548	1.0985	2.1535	2.7737	3.7692	4.8738	4.4114	4.7508	3.1217	2.5760	3.0924	2.5443	3.0579	2.5022	2.5061	3.0615	1.7585

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.717	C1	C6	H13	109.611
C1	C6	H14	109.611	C2	C5	C4	112.717
C2	C5	H15	109.611	C2	C5	H16	109.611
C3	C4	C5	113.127	C3	C4	H19	109.336
C3	C4	H20	109.336	C3	C6	H13	109.161
C3	C6	H14	109.161	C4	C3	C6	113.127
C4	C3	H17	109.336	C4	C3	H18	109.336
C4	C5	H15	109.161	C4	C5	H16	109.161
C5	C2	H7	111.351	C5	C2	H11	110.870
C5	C2	H12	110.870	C5	C4	H19	109.238
C5	C4	H20	109.238	C6	C1	H8	111.351
C6	C1	H9	110.870	C6	C1	H10	110.870
C6	C3	H17	109.238	C6	C3	H18	109.238
H7	C2	H11	107.920	H7	C2	H12	107.920
H8	C1	H9	107.920	H8	C1	H10	107.920
H9	C1	H10	107.764	H11	C2	H12	107.764
H13	C6	H14	106.378	H15	C5	H16	106.378
H17	C3	H18	106.340	H19	C4	H20	106.340

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)