CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-236.250133
Energy at 298.15K	-236.265314
HF Energy	-235.366969
Nuclear repulsion energy	244.104033

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3176	2980	0.00
2	A_g	3096	2905	0.00
3	A_g	3086	2895	0.00
4	A_g	3070	2881	0.00
5	A_g	1571	1474	0.00
6	A_g	1556	1460	0.00
7	A_g	1552	1456	0.00
8	A_g	1477	1385	0.00
9	A_g	1475	1384	0.00
10	A_g	1385	1300	0.00
11	A_g	1202	1128	0.00
12	A_g	1120	1051	0.00
13	A_g	1063	997	0.00
14	A_g	940	882	0.00
15	A_g	379	355	0.00
16	A_g	306	287	0.00
17	A_u	3173	2977	100.44
18	A_u	3137	2943	78.28
19	A_u	3111	2919	0.32
20	A_u	1561	1464	13.74
21	A_u	1379	1294	0.92
22	A_u	1300	1220	0.01
23	A_u	1046	981	0.42
24	A_u	835	784	1.19
25	A_u	746	700	4.37
26	A_u	263	247	0.00
27	A_u	103	97	0.00
28	A_u	77	72	0.01
29	B_g	3172	2977	0.00
30	B_g	3127	2934	0.00
31	B_g	3100	2909	0.00
32	B_g	1561	1465	0.00
33	B_g	1370	1286	0.00
34	B_g	1353	1269	0.00
35	B_g	1259	1181	0.00
36	B_g	940	882	0.00
37	B_g	767	719	0.00
38	B_g	252	236	0.00
39	B_g	155	145	0.00
40	B_u	3176	2980	69.82
41	B_u	3095	2904	60.70
42	B_u	3088	2898	87.92
43	B_u	3074	2884	11.20
44	B_u	1577	1479	7.81
45	B_u	1562	1466	2.20
46	B_u	1551	1456	0.90
47	B_u	1477	1386	6.96
48	B_u	1445	1356	0.73
49	B_u	1309	1228	1.61
50	B_u	1120	1051	3.88
51	B_u	1100	1032	1.68
52	B_u	927	870	3.10
53	B_u	480	450	0.06
54	B_u	136	127	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42675.3 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 40042.3 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 MP3=FULL/6-31G*

A	B	C
0.48696	0.03795	0.03664

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.413	2.883	0.000
C2	-1.413	-2.883	0.000
C3	0.005	0.764	0.000
C4	-0.005	-0.764	0.000
C5	-1.413	-1.356	0.000
C6	1.413	1.356	0.000
H7	-2.433	-3.281	0.000
H8	2.433	3.281	0.000
H9	0.899	3.274	0.885
H10	0.899	3.274	-0.885
H11	-0.899	-3.274	-0.885
H12	-0.899	-3.274	0.885
H13	1.959	0.988	-0.879
H14	1.959	0.988	0.879
H15	-1.959	-0.988	-0.879
H16	-1.959	-0.988	0.879
H17	-0.542	1.131	0.879
H18	-0.542	1.131	-0.879
H19	0.542	-1.131	-0.879
H20	0.542	-1.131	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		6.4225	2.5450	3.9134	5.0951	1.5278	7.2664	1.0947	1.0953	1.0953	6.6367	6.6367	2.1593	2.1593	5.2088	5.2088	2.7692	2.7692	4.2013	4.2013
C2	6.4225		3.9134	2.5450	1.5278	5.0951	1.0947	7.2664	6.6367	6.6367	1.0953	1.0953	5.2088	5.2088	2.1593	2.1593	4.2013	4.2013	2.7692	2.7692
C3	2.5450	3.9134		1.5280	2.5502	1.5280	4.7230	3.4979	2.8078	2.8078	4.2315	4.2315	2.1544	2.1544	2.7742	2.7742	1.0988	1.0988	2.1575	2.1575
C4	3.9134	2.5450	1.5280		1.5280	2.5502	3.4979	4.7230	4.2315	4.2315	2.8078	2.8078	2.7742	2.7742	2.1544	2.1544	2.1575	2.1575	1.0988	1.0988
C5	5.0951	1.5278	2.5502	1.5280		3.9168	2.1791	6.0247	5.2502	5.2502	2.1743	2.1743	4.1995	4.1995	1.0976	1.0976	2.7779	2.7779	2.1561	2.1561
C6	1.5278	5.0951	1.5280	2.5502	3.9168		6.0247	2.1791	2.1743	2.1743	5.2502	5.2502	1.0976	1.0976	4.1995	4.1995	2.1561	2.1561	2.7779	2.7779
H7	7.2664	1.0947	4.7230	3.4979	2.1791	6.0247		8.1701	7.4068	7.4068	1.7709	1.7709	6.1878	6.1878	2.5013	2.5013	4.8805	4.8805	3.7749	3.7749
H8	1.0947	7.2664	3.4979	4.7230	6.0247	2.1791	8.1701		1.7709	1.7709	7.4068	7.4068	2.5013	2.5013	6.1878	6.1878	3.7749	3.7749	4.8805	4.8805
H9	1.0953	6.6367	2.8078	4.2315	5.2502	2.1743	7.4068	1.7709		1.7696	7.0174	6.7906	3.0755	2.5197	5.4261	5.1316	2.5825	3.1276	4.7589	4.4198
H10	1.0953	6.6367	2.8078	4.2315	5.2502	2.1743	7.4068	1.7709	1.7696		6.7906	7.0174	2.5197	3.0755	5.1316	5.4261	3.1276	2.5825	4.4198	4.7589
H11	6.6367	1.0953	4.2315	2.8078	2.1743	5.2502	1.7709	7.4068	7.0174	6.7906		1.7696	5.1316	5.4261	2.5197	3.0755	4.7589	4.4198	2.5825	3.1276
H12	6.6367	1.0953	4.2315	2.8078	2.1743	5.2502	1.7709	7.4068	6.7906	7.0174	1.7696		5.4261	5.1316	3.0755	2.5197	4.4198	4.7589	3.1276	2.5825
H13	2.1593	5.2088	2.1544	2.7742	4.1995	1.0976	6.1878	2.5013	3.0755	2.5197	5.1316	5.4261		1.7573	4.3878	4.7266	3.0606	2.5054	2.5491	3.0965
H14	2.1593	5.2088	2.1544	2.7742	4.1995	1.0976	6.1878	2.5013	2.5197	3.0755	5.4261	5.1316	1.7573		4.7266	4.3878	2.5054	3.0606	3.0965	2.5491
H15	5.2088	2.1593	2.7742	2.1544	1.0976	4.1995	2.5013	6.1878	5.4261	5.1316	2.5197	3.0755	4.3878	4.7266		1.7573	3.0965	2.5491	2.5054	3.0606
H16	5.2088	2.1593	2.7742	2.1544	1.0976	4.1995	2.5013	6.1878	5.1316	5.4261	3.0755	2.5197	4.7266	4.3878	1.7573		2.5491	3.0965	3.0606	2.5054
H17	2.7692	4.2013	1.0988	2.1575	2.7779	2.1561	4.8805	3.7749	2.5825	3.1276	4.7589	4.4198	3.0606	2.5054	3.0965	2.5491		1.7587	3.0643	2.5093
H18	2.7692	4.2013	1.0988	2.1575	2.7779	2.1561	4.8805	3.7749	3.1276	2.5825	4.4198	4.7589	2.5054	3.0606	2.5491	3.0965	1.7587		2.5093	3.0643
H19	4.2013	2.7692	2.1575	1.0988	2.1561	2.7779	3.7749	4.8805	4.7589	4.4198	2.5825	3.1276	2.5491	3.0965	2.5054	3.0606	3.0643	2.5093		1.7587
H20	4.2013	2.7692	2.1575	1.0988	2.1561	2.7779	3.7749	4.8805	4.4198	4.7589	3.1276	2.5825	3.0965	2.5491	3.0606	2.5054	2.5093	3.0643	1.7587

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.782	C1	C6	H13	109.570
C1	C6	H14	109.570	C2	C5	C4	112.782
C2	C5	H15	109.570	C2	C5	H16	109.570
C3	C4	C5	113.123	C3	C4	H19	109.350
C3	C4	H20	109.350	C3	C6	H13	109.177
C3	C6	H14	109.177	C4	C3	C6	113.123
C4	C3	H17	109.350	C4	C3	H18	109.350
C4	C5	H15	109.177	C4	C5	H16	109.177
C5	C2	H7	111.310	C5	C2	H11	110.891
C5	C2	H12	110.891	C5	C4	H19	109.240
C5	C4	H20	109.240	C6	C1	H8	111.310
C6	C1	H9	110.891	C6	C1	H10	110.891
C6	C3	H17	109.240	C6	C3	H18	109.240
H7	C2	H11	107.923	H7	C2	H12	107.923
H8	C1	H9	107.923	H8	C1	H10	107.923
H9	C1	H10	107.757	H11	C2	H12	107.757
H13	C6	H14	106.359	H15	C5	H16	106.359
H17	C3	H18	106.311	H19	C4	H20	106.311

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)