CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-236.358563
Energy at 298.15K	-236.373676
HF Energy	-235.407891
Nuclear repulsion energy	244.421810

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3164	2997	0.00
2	A_g	3075	2912	0.00
3	A_g	3072	2909	0.00
4	A_g	3054	2893	0.00
5	A_g	1546	1464	0.00
6	A_g	1531	1450	0.00
7	A_g	1523	1443	0.00
8	A_g	1449	1372	0.00
9	A_g	1433	1357	0.00
10	A_g	1356	1285	0.00
11	A_g	1185	1123	0.00
12	A_g	1112	1054	0.00
13	A_g	1055	999	0.00
14	A_g	929	880	0.00
15	A_g	375	355	0.00
16	A_g	303	287	0.00
17	A_u	3164	2996	104.93
18	A_u	3131	2966	69.50
19	A_u	3105	2941	0.71
20	A_u	1541	1460	19.88
21	A_u	1369	1296	1.13
22	A_u	1281	1213	0.01
23	A_u	1034	980	0.44
24	A_u	822	779	1.31
25	A_u	727	688	5.25
26	A_u	258	244	0.00
27	A_u	98	93	0.00
28	A_u	72	68	0.01
29	B_g	3163	2996	0.00
30	B_g	3121	2956	0.00
31	B_g	3093	2930	0.00
32	B_g	1542	1460	0.00
33	B_g	1360	1288	0.00
34	B_g	1339	1268	0.00
35	B_g	1235	1170	0.00
36	B_g	927	878	0.00
37	B_g	751	711	0.00
38	B_g	247	234	0.00
39	B_g	149	141	0.00
40	B_u	3164	2997	69.19
41	B_u	3075	2912	123.42
42	B_u	3074	2911	40.84
43	B_u	3059	2897	13.47
44	B_u	1551	1469	17.31
45	B_u	1537	1456	2.73
46	B_u	1524	1443	0.42
47	B_u	1448	1371	12.23
48	B_u	1413	1338	0.63
49	B_u	1283	1215	0.08
50	B_u	1109	1050	4.76
51	B_u	1087	1030	3.36
52	B_u	919	870	4.13
53	B_u	475	450	0.05
54	B_u	133	126	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42269.9 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 40033.9 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 MP2=FULL/6-311G*

A	B	C
0.48775	0.03806	0.03675

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.387	2.893	0.000
C2	-1.387	-2.893	0.000
C3	0.000	0.763	0.000
C4	0.000	-0.763	0.000
C5	-1.401	-1.367	0.000
C6	1.401	1.367	0.000
H7	-2.399	-3.306	0.000
H8	2.399	3.306	0.000
H9	0.869	3.278	0.883
H10	0.869	3.278	-0.883
H11	-0.869	-3.278	-0.883
H12	-0.869	-3.278	0.883
H13	1.949	1.004	-0.878
H14	1.949	1.004	0.878
H15	-1.949	-1.004	-0.878
H16	-1.949	-1.004	0.878
H17	-0.550	1.125	0.878
H18	-0.550	1.125	-0.878
H19	0.550	-1.125	-0.878
H20	0.550	-1.125	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		6.4169	2.5419	3.9104	5.0919	1.5260	7.2636	1.0929	1.0934	1.0934	6.6297	6.6297	2.1579	2.1579	5.2040	5.2040	2.7652	2.7652	4.1979	4.1979
C2	6.4169		3.9104	2.5419	1.5260	5.0919	1.0929	7.2636	6.6297	6.6297	1.0934	1.0934	5.2040	5.2040	2.1579	2.1579	4.1979	4.1979	2.7652	2.7652
C3	2.5419	3.9104		1.5260	2.5501	1.5263	4.7234	3.4958	2.8036	2.8036	4.2266	4.2266	2.1507	2.1507	2.7729	2.7729	1.0977	1.0977	2.1539	2.1539
C4	3.9104	2.5419	1.5260		1.5263	2.5501	3.4958	4.7234	4.2266	4.2266	2.8036	2.8036	2.7729	2.7729	2.1507	2.1507	2.1539	2.1539	1.0977	1.0977
C5	5.0919	1.5260	2.5501	1.5263		3.9161	2.1800	6.0235	5.2455	5.2455	2.1710	2.1710	4.1972	4.1972	1.0963	1.0963	2.7769	2.7769	2.1533	2.1533
C6	1.5260	5.0919	1.5263	2.5501	3.9161		6.0235	2.1800	2.1710	2.1710	5.2455	5.2455	1.0963	1.0963	4.1972	4.1972	2.1533	2.1533	2.7769	2.7769
H7	7.2636	1.0929	4.7234	3.4958	2.1800	6.0235		8.1691	7.4032	7.4032	1.7663	1.7663	6.1842	6.1842	2.5046	2.5046	4.8814	4.8814	3.7708	3.7708
H8	1.0929	7.2636	3.4958	4.7234	6.0235	2.1800	8.1691		1.7663	1.7663	7.4032	7.4032	2.5046	2.5046	6.1842	6.1842	3.7708	3.7708	4.8814	4.8814
H9	1.0934	6.6297	2.8036	4.2266	5.2455	2.1710	7.4032	1.7663		1.7660	7.0086	6.7825	3.0720	2.5174	5.4197	5.1258	2.5781	3.1223	4.7533	4.4149
H10	1.0934	6.6297	2.8036	4.2266	5.2455	2.1710	7.4032	1.7663	1.7660		6.7825	7.0086	2.5174	3.0720	5.1258	5.4197	3.1223	2.5781	4.4149	4.7533
H11	6.6297	1.0934	4.2266	2.8036	2.1710	5.2455	1.7663	7.4032	7.0086	6.7825		1.7660	5.1258	5.4197	2.5174	3.0720	4.7533	4.4149	2.5781	3.1223
H12	6.6297	1.0934	4.2266	2.8036	2.1710	5.2455	1.7663	7.4032	6.7825	7.0086	1.7660		5.4197	5.1258	3.0720	2.5174	4.4149	4.7533	3.1223	2.5781
H13	2.1579	5.2040	2.1507	2.7729	4.1972	1.0963	6.1842	2.5046	3.0720	2.5174	5.1258	5.4197		1.7552	4.3840	4.7223	3.0561	2.5012	2.5477	3.0942
H14	2.1579	5.2040	2.1507	2.7729	4.1972	1.0963	6.1842	2.5046	2.5174	3.0720	5.4197	5.1258	1.7552		4.7223	4.3840	2.5012	3.0561	3.0942	2.5477
H15	5.2040	2.1579	2.7729	2.1507	1.0963	4.1972	2.5046	6.1842	5.4197	5.1258	2.5174	3.0720	4.3840	4.7223		1.7552	3.0942	2.5477	2.5012	3.0561
H16	5.2040	2.1579	2.7729	2.1507	1.0963	4.1972	2.5046	6.1842	5.1258	5.4197	3.0720	2.5174	4.7223	4.3840	1.7552		2.5477	3.0942	3.0561	2.5012
H17	2.7652	4.1979	1.0977	2.1539	2.7769	2.1533	4.8814	3.7708	2.5781	3.1223	4.7533	4.4149	3.0561	2.5012	3.0942	2.5477		1.7567	3.0595	2.5048
H18	2.7652	4.1979	1.0977	2.1539	2.7769	2.1533	4.8814	3.7708	3.1223	2.5781	4.4149	4.7533	2.5012	3.0561	2.5477	3.0942	1.7567		2.5048	3.0595
H19	4.1979	2.7652	2.1539	1.0977	2.1533	2.7769	3.7708	4.8814	4.7533	4.4149	2.5781	3.1223	2.5477	3.0942	2.5012	3.0561	3.0595	2.5048		1.7567
H20	4.1979	2.7652	2.1539	1.0977	2.1533	2.7769	3.7708	4.8814	4.4149	4.7533	3.1223	2.5781	3.0942	2.5477	3.0561	2.5012	2.5048	3.0595	1.7567

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.774	C1	C6	H13	109.668
C1	C6	H14	109.668	C2	C5	C4	112.774
C2	C5	H15	109.668	C2	C5	H16	109.668
C3	C4	C5	113.332	C3	C4	H19	109.277
C3	C4	H20	109.277	C3	C6	H13	109.083
C3	C6	H14	109.083	C4	C3	C6	113.332
C4	C3	H17	109.277	C4	C3	H18	109.277
C4	C5	H15	109.083	C4	C5	H16	109.083
C5	C2	H7	111.628	C5	C2	H11	110.878
C5	C2	H12	110.878	C5	C4	H19	109.209
C5	C4	H20	109.209	C6	C1	H8	111.628
C6	C1	H9	110.878	C6	C1	H10	110.878
C6	C3	H17	109.209	C6	C3	H18	109.209
H7	C2	H11	107.785	H7	C2	H12	107.785
H8	C1	H9	107.785	H8	C1	H10	107.785
H9	C1	H10	107.722	H11	C2	H12	107.722
H13	C6	H14	106.358	H15	C5	H16	106.358
H17	C3	H18	106.295	H19	C4	H20	106.295

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)