CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-41.824877
Energy at 298.15K	-41.839892
HF Energy	-41.079397
Nuclear repulsion energy	140.375164

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3175	3014	0.00
2	A_g	3085	2929	0.00
3	A_g	3078	2922	0.00
4	A_g	3070	2915	0.00
5	A_g	1532	1454	0.00
6	A_g	1518	1441	0.00
7	A_g	1515	1439	0.00
8	A_g	1448	1375	0.00
9	A_g	1442	1369	0.00
10	A_g	1355	1287	0.00
11	A_g	1185	1125	0.00
12	A_g	1109	1052	0.00
13	A_g	1051	998	0.00
14	A_g	922	876	0.00
15	A_g	369	351	0.00
16	A_g	295	280	0.00
17	A_u	3180	3019	171.52
18	A_u	3155	2996	70.10
19	A_u	3133	2974	1.89
20	A_u	1529	1452	16.58
21	A_u	1365	1296	0.95
22	A_u	1274	1209	0.03
23	A_u	1036	984	0.75
24	A_u	815	774	1.35
25	A_u	725	688	7.50
26	A_u	248	236	0.00
27	A_u	101	96	0.00
28	A_u	76	72	0.01
29	B_g	3179	3018	0.00
30	B_g	3147	2987	0.00
31	B_g	3119	2961	0.00
32	B_g	1529	1452	0.00
33	B_g	1359	1290	0.00
34	B_g	1334	1266	0.00
35	B_g	1216	1154	0.00
36	B_g	921	875	0.00
37	B_g	746	709	0.00
38	B_g	238	226	0.00
39	B_g	153	146	0.00
40	B_u	3175	3014	89.88
41	B_u	3087	2931	101.97
42	B_u	3078	2922	94.74
43	B_u	3073	2917	22.92
44	B_u	1534	1456	13.56
45	B_u	1524	1447	1.08
46	B_u	1513	1437	0.37
47	B_u	1445	1372	8.03
48	B_u	1415	1343	0.64
49	B_u	1272	1207	2.12
50	B_u	1105	1049	4.20
51	B_u	1081	1026	2.67
52	B_u	913	867	4.88
53	B_u	465	442	0.08
54	B_u	128	122	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42266.0 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 40127.3 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/CEP-31G*

A	B	C
0.47460	0.03737	0.03607

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.402	2.920	0.000
C2	-1.402	-2.920	0.000
C3	0.000	0.772	0.000
C4	0.000	-0.772	0.000
C5	-1.421	-1.374	0.000
C6	1.421	1.374	0.000
H7	-2.426	-3.336	0.000
H8	2.426	3.336	0.000
H9	0.875	3.302	0.893
H10	0.875	3.302	-0.893
H11	-0.875	-3.302	-0.893
H12	-0.875	-3.302	0.893
H13	1.969	1.008	-0.889
H14	1.969	1.008	0.889
H15	-1.969	-1.008	-0.889
H16	-1.969	-1.008	0.889
H17	-0.552	1.137	0.890
H18	-0.552	1.137	-0.890
H19	0.552	-1.137	-0.890
H20	0.552	-1.137	0.890

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		6.4778	2.5651	3.9486	5.1391	1.5455	7.3336	1.1051	1.1054	1.1054	6.6857	6.6857	2.1837	2.1837	5.2518	5.2518	2.7906	2.7906	4.2390	4.2390
C2	6.4778		3.9486	2.5651	1.5455	5.1391	1.1051	7.3336	6.6857	6.6857	1.1054	1.1054	5.2518	5.2518	2.1837	2.1837	4.2390	4.2390	2.7906	2.7906
C3	2.5651	3.9486		1.5432	2.5739	1.5438	4.7701	3.5297	2.8229	2.8229	4.2616	4.2616	2.1736	2.1736	2.7991	2.7991	1.1087	1.1087	2.1765	2.1765
C4	3.9486	2.5651	1.5432		1.5438	2.5739	3.5297	4.7701	4.2616	4.2616	2.8229	2.8229	2.7991	2.7991	2.1736	2.1736	2.1765	2.1765	1.1087	1.1087
C5	5.1391	1.5455	2.5739	1.5438		3.9541	2.2036	6.0814	5.2862	5.2862	2.1940	2.1940	4.2380	4.2380	1.1070	1.1070	2.8023	2.8023	2.1773	2.1773
C6	1.5455	5.1391	1.5438	2.5739	3.9541		6.0814	2.2036	2.1940	2.1940	5.2862	5.2862	1.1070	1.1070	4.2380	4.2380	2.1773	2.1773	2.8023	2.8023
H7	7.3336	1.1051	4.7701	3.5297	2.2036	6.0814		8.2489	7.4672	7.4672	1.7898	1.7898	6.2428	6.2428	2.5334	2.5334	4.9300	4.9300	3.8069	3.8069
H8	1.1051	7.3336	3.5297	4.7701	6.0814	2.2036	8.2489		1.7898	1.7898	7.4672	7.4672	2.5334	2.5334	6.2428	6.2428	3.8069	3.8069	4.9300	4.9300
H9	1.1054	6.6857	2.8229	4.2616	5.2862	2.1940	7.4672	1.7898		1.7868	7.0625	6.8328	3.1049	2.5422	5.4631	5.1641	2.5936	3.1474	4.7947	4.4508
H10	1.1054	6.6857	2.8229	4.2616	5.2862	2.1940	7.4672	1.7898	1.7868		6.8328	7.0625	2.5422	3.1049	5.1641	5.4631	3.1474	2.5936	4.4508	4.7947
H11	6.6857	1.1054	4.2616	2.8229	2.1940	5.2862	1.7898	7.4672	7.0625	6.8328		1.7868	5.1641	5.4631	2.5422	3.1049	4.7947	4.4508	2.5936	3.1474
H12	6.6857	1.1054	4.2616	2.8229	2.1940	5.2862	1.7898	7.4672	6.8328	7.0625	1.7868		5.4631	5.1641	3.1049	2.5422	4.4508	4.7947	3.1474	2.5936
H13	2.1837	5.2518	2.1736	2.7991	4.2380	1.1070	6.2428	2.5334	3.1049	2.5422	5.1641	5.4631		1.7783	4.4244	4.7684	3.0881	2.5244	2.5706	3.1260
H14	2.1837	5.2518	2.1736	2.7991	4.2380	1.1070	6.2428	2.5334	2.5422	3.1049	5.4631	5.1641	1.7783		4.7684	4.4244	2.5244	3.0881	3.1260	2.5706
H15	5.2518	2.1837	2.7991	2.1736	1.1070	4.2380	2.5334	6.2428	5.4631	5.1641	2.5422	3.1049	4.4244	4.7684		1.7783	3.1260	2.5706	2.5244	3.0881
H16	5.2518	2.1837	2.7991	2.1736	1.1070	4.2380	2.5334	6.2428	5.1641	5.4631	3.1049	2.5422	4.7684	4.4244	1.7783		2.5706	3.1260	3.0881	2.5244
H17	2.7906	4.2390	1.1087	2.1765	2.8023	2.1773	4.9300	3.8069	2.5936	3.1474	4.7947	4.4508	3.0881	2.5244	3.1260	2.5706		1.7793	3.0905	2.5269
H18	2.7906	4.2390	1.1087	2.1765	2.8023	2.1773	4.9300	3.8069	3.1474	2.5936	4.4508	4.7947	2.5244	3.0881	2.5706	3.1260	1.7793		2.5269	3.0905
H19	4.2390	2.7906	2.1765	1.1087	2.1773	2.8023	3.8069	4.9300	4.7947	4.4508	2.5936	3.1474	2.5706	3.1260	2.5244	3.0881	3.0905	2.5269		1.7793
H20	4.2390	2.7906	2.1765	1.1087	2.1773	2.8023	3.8069	4.9300	4.4508	4.7947	3.1474	2.5936	3.1260	2.5706	3.0881	2.5244	2.5269	3.0905	1.7793

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.266	C1	C6	H13	109.719
C1	C6	H14	109.719	C2	C5	C4	112.266
C2	C5	H15	109.719	C2	C5	H16	109.719
C3	C4	C5	112.983	C3	C4	H19	109.224
C3	C4	H20	109.224	C3	C6	H13	109.057
C3	C6	H14	109.057	C4	C3	C6	112.983
C4	C3	H17	109.224	C4	C3	H18	109.224
C4	C5	H15	109.057	C4	C5	H16	109.057
C5	C2	H7	111.390	C5	C2	H11	110.612
C5	C2	H12	110.612	C5	C4	H19	109.242
C5	C4	H20	109.242	C6	C1	H8	111.390
C6	C1	H9	110.612	C6	C1	H10	110.612
C6	C3	H17	109.242	C6	C3	H18	109.242
H7	C2	H11	108.129	H7	C2	H12	108.129
H8	C1	H9	108.129	H8	C1	H10	108.129
H9	C1	H10	107.845	H11	C2	H12	107.845
H13	C6	H14	106.870	H15	C5	H16	106.870
H17	C3	H18	106.734	H19	C4	H20	106.734

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)