CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-236.395785
Energy at 298.15K	-236.410893
HF Energy	-235.399469
Nuclear repulsion energy	244.646460

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3195	3018	0.00
2	A_g	3102	2929	0.00
3	A_g	3096	2925	0.00
4	A_g	3078	2907	0.00
5	A_g	1538	1453	0.00
6	A_g	1520	1436	0.00
7	A_g	1510	1426	0.00
8	A_g	1432	1353	0.00
9	A_g	1417	1338	0.00
10	A_g	1348	1273	0.00
11	A_g	1180	1114	0.00
12	A_g	1107	1046	0.00
13	A_g	1050	991	0.00
14	A_g	921	870	0.00
15	A_g	370	350	0.00
16	A_g	295	279	0.00
17	A_u	3194	3017	63.16
18	A_u	3158	2983	54.92
19	A_u	3134	2960	0.57
20	A_u	1531	1446	12.30
21	A_u	1353	1278	0.72
22	A_u	1267	1197	0.00
23	A_u	1020	963	0.50
24	A_u	813	768	1.38
25	A_u	739	698	5.04
26	A_u	263	248	0.00
27	A_u	103	97	0.00
28	A_u	76	72	0.01
29	B_g	3194	3017	0.00
30	B_g	3149	2975	0.00
31	B_g	3122	2948	0.00
32	B_g	1531	1446	0.00
33	B_g	1344	1270	0.00
34	B_g	1325	1251	0.00
35	B_g	1222	1154	0.00
36	B_g	914	864	0.00
37	B_g	752	710	0.00
38	B_g	251	237	0.00
39	B_g	154	146	0.00
40	B_u	3195	3018	45.95
41	B_u	3102	2930	71.29
42	B_u	3099	2927	45.62
43	B_u	3084	2913	9.07
44	B_u	1541	1455	7.47
45	B_u	1529	1444	0.87
46	B_u	1512	1428	0.32
47	B_u	1431	1352	4.53
48	B_u	1400	1322	1.77
49	B_u	1276	1205	2.95
50	B_u	1103	1042	2.90
51	B_u	1080	1020	2.12
52	B_u	915	864	3.79
53	B_u	465	439	0.11
54	B_u	129	122	0.02

Unscaled Zero Point Vibrational Energy (zpe) 42314.5 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 39966.0 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(2df,p)

A	B	C
0.48681	0.03818	0.03685

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.388	2.887	0.000
C2	-1.388	-2.887	0.000
C3	0.000	0.763	0.000
C4	0.000	-0.763	0.000
C5	-1.404	-1.361	0.000
C6	1.404	1.361	0.000
H7	-2.399	-3.300	0.000
H8	2.399	3.300	0.000
H9	0.870	3.271	0.881
H10	0.870	3.271	-0.881
H11	-0.870	-3.271	-0.881
H12	-0.870	-3.271	0.881
H13	1.950	0.998	-0.876
H14	1.950	0.998	0.876
H15	-1.950	-0.998	-0.876
H16	-1.950	-0.998	0.876
H17	-0.548	1.126	0.877
H18	-0.548	1.126	-0.877
H19	0.548	-1.126	-0.877
H20	0.548	-1.126	0.877

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		6.4076	2.5379	3.9053	5.0840	1.5263	7.2544	1.0912	1.0920	1.0920	6.6184	6.6184	2.1574	2.1574	5.1968	5.1968	2.7606	2.7606	4.1931	4.1931
C2	6.4076		3.9053	2.5379	1.5263	5.0840	1.0912	7.2544	6.6184	6.6184	1.0920	1.0920	5.1968	5.1968	2.1574	2.1574	4.1931	4.1931	2.7606	2.7606
C3	2.5379	3.9053		1.5258	2.5461	1.5262	4.7182	3.4915	2.7972	2.7972	4.2197	4.2197	2.1508	2.1508	2.7695	2.7695	1.0959	1.0959	2.1535	2.1535
C4	3.9053	2.5379	1.5258		1.5262	2.5461	3.4915	4.7182	4.2197	4.2197	2.7972	2.7972	2.7695	2.7695	2.1508	2.1508	2.1535	2.1535	1.0959	1.0959
C5	5.0840	1.5263	2.5461	1.5262		3.9110	2.1792	6.0156	5.2350	5.2350	2.1700	2.1700	4.1931	4.1931	1.0946	1.0946	2.7726	2.7726	2.1529	2.1529
C6	1.5263	5.0840	1.5262	2.5461	3.9110		6.0156	2.1792	2.1700	2.1700	5.2350	5.2350	1.0946	1.0946	4.1931	4.1931	2.1529	2.1529	2.7726	2.7726
H7	7.2544	1.0912	4.7182	3.4915	2.1792	6.0156		8.1594	7.3920	7.3920	1.7644	1.7644	6.1766	6.1766	2.5041	2.5041	4.8769	4.8769	3.7654	3.7654
H8	1.0912	7.2544	3.4915	4.7182	6.0156	2.1792	8.1594		1.7644	1.7644	7.3920	7.3920	2.5041	2.5041	6.1766	6.1766	3.7654	3.7654	4.8769	4.8769
H9	1.0920	6.6184	2.7972	4.2197	5.2350	2.1700	7.3920	1.7644		1.7627	6.9952	6.7695	3.0697	2.5169	5.4096	5.1162	2.5714	3.1149	4.7464	4.4089
H10	1.0920	6.6184	2.7972	4.2197	5.2350	2.1700	7.3920	1.7644	1.7627		6.7695	6.9952	2.5169	3.0697	5.1162	5.4096	3.1149	2.5714	4.4089	4.7464
H11	6.6184	1.0920	4.2197	2.7972	2.1700	5.2350	1.7644	7.3920	6.9952	6.7695		1.7627	5.1162	5.4096	2.5169	3.0697	4.7464	4.4089	2.5714	3.1149
H12	6.6184	1.0920	4.2197	2.7972	2.1700	5.2350	1.7644	7.3920	6.7695	6.9952	1.7627		5.4096	5.1162	3.0697	2.5169	4.4089	4.7464	3.1149	2.5714
H13	2.1574	5.1968	2.1508	2.7695	4.1931	1.0946	6.1766	2.5041	3.0697	2.5169	5.1162	5.4096		1.7521	4.3811	4.7185	3.0547	2.5018	2.5448	3.0900
H14	2.1574	5.1968	2.1508	2.7695	4.1931	1.0946	6.1766	2.5041	2.5169	3.0697	5.4096	5.1162	1.7521		4.7185	4.3811	2.5018	3.0547	3.0900	2.5448
H15	5.1968	2.1574	2.7695	2.1508	1.0946	4.1931	2.5041	6.1766	5.4096	5.1162	2.5169	3.0697	4.3811	4.7185		1.7521	3.0900	2.5448	2.5018	3.0547
H16	5.1968	2.1574	2.7695	2.1508	1.0946	4.1931	2.5041	6.1766	5.1162	5.4096	3.0697	2.5169	4.7185	4.3811	1.7521		2.5448	3.0900	3.0547	2.5018
H17	2.7606	4.1931	1.0959	2.1535	2.7726	2.1529	4.8769	3.7654	2.5714	3.1149	4.7464	4.4089	3.0547	2.5018	3.0900	2.5448		1.7534	3.0577	2.5050
H18	2.7606	4.1931	1.0959	2.1535	2.7726	2.1529	4.8769	3.7654	3.1149	2.5714	4.4089	4.7464	2.5018	3.0547	2.5448	3.0900	1.7534		2.5050	3.0577
H19	4.1931	2.7606	2.1535	1.0959	2.1529	2.7726	3.7654	4.8769	4.7464	4.4089	2.5714	3.1149	2.5448	3.0900	2.5018	3.0547	3.0577	2.5050		1.7534
H20	4.1931	2.7606	2.1535	1.0959	2.1529	2.7726	3.7654	4.8769	4.4089	4.7464	3.1149	2.5714	3.0900	2.5448	3.0547	2.5018	2.5050	3.0577	1.7534

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.494	C1	C6	H13	109.709
C1	C6	H14	109.709	C2	C5	C4	112.494
C2	C5	H15	109.709	C2	C5	H16	109.709
C3	C4	C5	113.078	C3	C4	H19	109.358
C3	C4	H20	109.358	C3	C6	H13	109.203
C3	C6	H14	109.203	C4	C3	C6	113.078
C4	C3	H17	109.358	C4	C3	H18	109.358
C4	C5	H15	109.203	C4	C5	H16	109.203
C5	C2	H7	111.646	C5	C2	H11	110.863
C5	C2	H12	110.863	C5	C4	H19	109.284
C5	C4	H20	109.284	C6	C1	H8	111.646
C6	C1	H9	110.863	C6	C1	H10	110.863
C6	C3	H17	109.284	C6	C3	H18	109.284
H7	C2	H11	107.838	H7	C2	H12	107.838
H8	C1	H9	107.838	H8	C1	H10	107.838
H9	C1	H10	107.628	H11	C2	H12	107.628
H13	C6	H14	106.333	H15	C5	H16	106.333
H17	C3	H18	106.249	H19	C4	H20	106.249

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: MP2/6-31G(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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)