CCCBDB calculation results Page

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

Energy calculated at MP2/Sadlej_pVTZ

	hartrees
Energy at 0K	-236.317896
Energy at 298.15K	-236.332982
HF Energy	-235.416364
Nuclear repulsion energy	243.855462

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/Sadlej_pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3136	3017	0.00
2	A_g	3037	2922	0.00
3	A_g	3035	2920	0.00
4	A_g	3014	2900	0.00
5	A_g	1494	1438	0.00
6	A_g	1478	1422	0.00
7	A_g	1470	1414	0.00
8	A_g	1406	1353	0.00
9	A_g	1401	1348	0.00
10	A_g	1323	1273	0.00
11	A_g	1168	1124	0.00
12	A_g	1105	1063	0.00
13	A_g	1050	1011	0.00
14	A_g	910	876	0.00
15	A_g	372	358	0.00
16	A_g	297	286	0.00
17	A_u	3132	3013	93.23
18	A_u	3097	2979	66.91
19	A_u	3072	2955	1.96
20	A_u	1488	1432	13.08
21	A_u	1331	1280	0.93
22	A_u	1242	1195	0.03
23	A_u	1007	969	0.24
24	A_u	796	766	0.67
25	A_u	730	702	3.17
26	A_u	257	248	0.00
27	A_u	99	95	0.00
28	A_u	74	71	0.02
29	B_g	3132	3013	0.00
30	B_g	3089	2972	0.00
31	B_g	3058	2942	0.00
32	B_g	1488	1432	0.00
33	B_g	1326	1276	0.00
34	B_g	1300	1251	0.00
35	B_g	1194	1149	0.00
36	B_g	897	863	0.00
37	B_g	738	710	0.00
38	B_g	245	236	0.00
39	B_g	155	149	0.00
40	B_u	3136	3017	67.43
41	B_u	3037	2922	89.03
42	B_u	3036	2921	61.01
43	B_u	3019	2905	29.70
44	B_u	1496	1439	9.45
45	B_u	1485	1429	0.60
46	B_u	1472	1417	0.45
47	B_u	1402	1349	5.26
48	B_u	1377	1325	1.14
49	B_u	1253	1206	2.41
50	B_u	1098	1057	1.97
51	B_u	1070	1029	0.75
52	B_u	909	874	3.01
53	B_u	467	450	0.05
54	B_u	129	124	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41513.8 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 39940.4 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/Sadlej_pVTZ

A	B	C
0.48091	0.03810	0.03677

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

Geometric Data calculated at MP2/Sadlej_pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.431	2.896	0.000
C2	-1.431	-2.896	0.000
C3	0.011	0.767	0.000
C4	-0.011	-0.767	0.000
C5	-1.431	-1.356	0.000
C6	1.431	1.356	0.000
H7	-2.451	-3.310	0.000
H8	2.451	3.310	0.000
H9	0.903	3.278	0.890
H10	0.903	3.278	-0.890
H11	-0.903	-3.278	-0.890
H12	-0.903	-3.278	0.890
H13	1.963	0.989	-0.894
H14	1.963	0.989	0.894
H15	-1.963	-0.989	-0.894
H16	-1.963	-0.989	0.894
H17	-0.531	1.137	0.888
H18	-0.531	1.137	-0.888
H19	0.531	-1.137	-0.888
H20	0.531	-1.137	0.888

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		6.4596	2.5584	3.9365	5.1249	1.5395	7.3193	1.1010	1.1026	1.1026	6.6597	6.6597	2.1715	2.1715	5.2357	5.2357	2.7806	2.7806	4.2262	4.2262
C2	6.4596		3.9365	2.5584	1.5395	5.1249	1.1010	7.3193	6.6597	6.6597	1.1026	1.1026	5.2357	5.2357	2.1715	2.1715	4.2262	4.2262	2.7806	2.7806
C3	2.5584	3.9365		1.5351	2.5666	1.5371	4.7626	3.5237	2.8090	2.8090	4.2417	4.2417	2.1588	2.1588	2.7898	2.7898	1.1045	1.1045	2.1651	2.1651
C4	3.9365	2.5584	1.5351		1.5371	2.5666	3.5237	4.7626	4.2417	4.2417	2.8090	2.8090	2.7898	2.7898	2.1588	2.1588	2.1651	2.1651	1.1045	1.1045
C5	5.1249	1.5395	2.5666	1.5371		3.9426	2.2039	6.0693	5.2644	5.2644	2.1824	2.1824	4.2215	4.2215	1.1030	1.1030	2.7954	2.7954	2.1650	2.1650
C6	1.5395	5.1249	1.5371	2.5666	3.9426		6.0693	2.2039	2.1824	2.1824	5.2644	5.2644	1.1030	1.1030	4.2215	4.2215	2.1650	2.1650	2.7954	2.7954
H7	7.3193	1.1010	4.7626	3.5237	2.2039	6.0693		8.2366	7.4457	7.4457	1.7853	1.7853	6.2263	6.2263	2.5336	2.5336	4.9242	4.9242	3.7952	3.7952
H8	1.1010	7.3193	3.5237	4.7626	6.0693	2.2039	8.2366		1.7853	1.7853	7.4457	7.4457	2.5336	2.5336	6.2263	6.2263	3.7952	3.7952	4.9242	4.9242
H9	1.1026	6.6597	2.8090	4.2417	5.2644	2.1824	7.4457	1.7853		1.7793	7.0291	6.8002	3.0887	2.5220	5.4414	5.1409	2.5771	3.1310	4.7741	4.4307
H10	1.1026	6.6597	2.8090	4.2417	5.2644	2.1824	7.4457	1.7853	1.7793		6.8002	7.0291	2.5220	3.0887	5.1409	5.4414	3.1310	2.5771	4.4307	4.7741
H11	6.6597	1.1026	4.2417	2.8090	2.1824	5.2644	1.7853	7.4457	7.0291	6.8002		1.7793	5.1409	5.4414	2.5220	3.0887	4.7741	4.4307	2.5771	3.1310
H12	6.6597	1.1026	4.2417	2.8090	2.1824	5.2644	1.7853	7.4457	6.8002	7.0291	1.7793		5.4414	5.1409	3.0887	2.5220	4.4307	4.7741	3.1310	2.5771
H13	2.1715	5.2357	2.1588	2.7898	4.2215	1.1030	6.2263	2.5336	3.0887	2.5220	5.1409	5.4414		1.7871	4.3973	4.7466	3.0694	2.4993	2.5638	3.1222
H14	2.1715	5.2357	2.1588	2.7898	4.2215	1.1030	6.2263	2.5336	2.5220	3.0887	5.4414	5.1409	1.7871		4.7466	4.3973	2.4993	3.0694	3.1222	2.5638
H15	5.2357	2.1715	2.7898	2.1588	1.1030	4.2215	2.5336	6.2263	5.4414	5.1409	2.5220	3.0887	4.3973	4.7466		1.7871	3.1222	2.5638	2.4993	3.0694
H16	5.2357	2.1715	2.7898	2.1588	1.1030	4.2215	2.5336	6.2263	5.1409	5.4414	3.0887	2.5220	4.7466	4.3973	1.7871		2.5638	3.1222	3.0694	2.4993
H17	2.7806	4.2262	1.1045	2.1651	2.7954	2.1650	4.9242	3.7952	2.5771	3.1310	4.7741	4.4307	3.0694	2.4993	3.1222	2.5638		1.7767	3.0756	2.5104
H18	2.7806	4.2262	1.1045	2.1651	2.7954	2.1650	4.9242	3.7952	3.1310	2.5771	4.4307	4.7741	2.4993	3.0694	2.5638	3.1222	1.7767		2.5104	3.0756
H19	4.2262	2.7806	2.1651	1.1045	2.1650	2.7954	3.7952	4.9242	4.7741	4.4307	2.5771	3.1310	2.5638	3.1222	2.4993	3.0694	3.0756	2.5104		1.7767
H20	4.2262	2.7806	2.1651	1.1045	2.1650	2.7954	3.7952	4.9242	4.4307	4.7741	3.1310	2.5771	3.1222	2.5638	3.0694	2.4993	2.5104	3.0756	1.7767

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.515	C1	C6	H13	109.413
C1	C6	H14	109.413	C2	C5	C4	112.515
C2	C5	H15	109.413	C2	C5	H16	109.413
C3	C4	C5	113.323	C3	C4	H19	109.133
C3	C4	H20	109.133	C3	C6	H13	108.593
C3	C6	H14	108.593	C4	C3	C6	113.323
C4	C3	H17	109.133	C4	C3	H18	109.133
C4	C5	H15	108.593	C4	C5	H16	108.593
C5	C2	H7	112.088	C5	C2	H11	110.286
C5	C2	H12	110.286	C5	C4	H19	108.988
C5	C4	H20	108.988	C6	C1	H8	112.088
C6	C1	H9	110.286	C6	C1	H10	110.286
C6	C3	H17	108.988	C6	C3	H18	108.988
H7	C2	H11	108.226	H7	C2	H12	108.226
H8	C1	H9	108.226	H8	C1	H10	108.226
H9	C1	H10	107.587	H11	C2	H12	107.587
H13	C6	H14	108.217	H15	C5	H16	108.217
H17	C3	H18	107.088	H19	C4	H20	107.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: MP2/Sadlej_pVTZ

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/Sadlej_pVTZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)