CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-237.046038
Energy at 298.15K	-237.061051
Nuclear repulsion energy	244.084449

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3103	2988	0.00
2	A_g	3031	2918	0.00
3	A_g	3021	2909	0.00
4	A_g	3006	2894	0.00
5	A_g	1519	1462	0.00
6	A_g	1501	1445	0.00
7	A_g	1493	1437	0.00
8	A_g	1421	1368	0.00
9	A_g	1413	1360	0.00
10	A_g	1341	1291	0.00
11	A_g	1166	1123	0.00
12	A_g	1088	1047	0.00
13	A_g	1031	993	0.00
14	A_g	912	878	0.00
15	A_g	367	354	0.00
16	A_g	295	284	0.00
17	A_u	3100	2985	155.45
18	A_u	3069	2954	76.30
19	A_u	3039	2926	0.11
20	A_u	1513	1457	19.15
21	A_u	1348	1298	0.92
22	A_u	1259	1212	0.00
23	A_u	1022	984	0.55
24	A_u	807	777	1.63
25	A_u	729	702	5.70
26	A_u	254	245	0.00
27	A_u	100	96	0.00
28	A_u	71	69	0.01
29	B_g	3100	2984	0.00
30	B_g	3055	2941	0.00
31	B_g	3027	2914	0.00
32	B_g	1514	1457	0.00
33	B_g	1344	1294	0.00
34	B_g	1317	1268	0.00
35	B_g	1207	1162	0.00
36	B_g	911	877	0.00
37	B_g	744	716	0.00
38	B_g	243	234	0.00
39	B_g	146	141	0.00
40	B_u	3103	2988	96.69
41	B_u	3031	2918	109.17
42	B_u	3026	2913	104.71
43	B_u	3010	2897	8.32
44	B_u	1523	1466	16.62
45	B_u	1510	1454	1.91
46	B_u	1493	1437	0.31
47	B_u	1420	1367	9.47
48	B_u	1393	1341	0.74
49	B_u	1274	1227	0.78
50	B_u	1087	1046	5.50
51	B_u	1066	1027	1.50
52	B_u	901	867	3.96
53	B_u	464	447	0.06
54	B_u	131	126	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41529.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 39980.2 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 B3PW91/6-311G*

A	B	C
0.48926	0.03788	0.03658

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.387	2.901	0.000
C2	-1.387	-2.901	0.000
C3	0.000	0.763	0.000
C4	0.000	-0.763	0.000
C5	-1.398	-1.376	0.000
C6	1.398	1.376	0.000
H7	-2.400	-3.313	0.000
H8	2.400	3.313	0.000
H9	0.871	3.295	0.882
H10	0.871	3.295	-0.882
H11	-0.871	-3.295	-0.882
H12	-0.871	-3.295	0.882
H13	1.953	1.014	-0.875
H14	1.953	1.014	0.875
H15	-1.953	-1.014	-0.875
H16	-1.953	-1.014	0.875
H17	-0.555	1.127	0.876
H18	-0.555	1.127	-0.876
H19	0.555	-1.127	-0.876
H20	0.555	-1.127	0.876

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		6.4302	2.5479	3.9175	5.1037	1.5247	7.2764	1.0941	1.0950	1.0950	6.6528	6.6528	2.1557	2.1557	5.2194	5.2194	2.7715	2.7715	4.2051	4.2051
C2	6.4302		3.9175	2.5479	1.5247	5.1037	1.0941	7.2764	6.6528	6.6528	1.0950	1.0950	5.2194	5.2194	2.1557	2.1557	4.2051	4.2051	2.7715	2.7715
C3	2.5479	3.9175		1.5265	2.5558	1.5268	4.7301	3.5015	2.8189	2.8189	4.2432	4.2432	2.1547	2.1547	2.7817	2.7817	1.0988	1.0988	2.1560	2.1560
C4	3.9175	2.5479	1.5265		1.5268	2.5558	3.5015	4.7301	4.2432	4.2432	2.8189	2.8189	2.7817	2.7817	2.1547	2.1547	2.1560	2.1560	1.0988	1.0988
C5	5.1037	1.5247	2.5558	1.5268		3.9239	2.1803	6.0344	5.2675	5.2675	2.1766	2.1766	4.2082	4.2082	1.0976	1.0976	2.7830	2.7830	2.1549	2.1549
C6	1.5247	5.1037	1.5268	2.5558	3.9239		6.0344	2.1803	2.1766	2.1766	5.2675	5.2675	1.0976	1.0976	4.2082	4.2082	2.1549	2.1549	2.7830	2.7830
H7	7.2764	1.0941	4.7301	3.5015	2.1803	6.0344		8.1816	7.4256	7.4256	1.7652	1.7652	6.1996	6.1996	2.5001	2.5001	4.8872	4.8872	3.7782	3.7782
H8	1.0941	7.2764	3.5015	4.7301	6.0344	2.1803	8.1816		1.7652	1.7652	7.4256	7.4256	2.5001	2.5001	6.1996	6.1996	3.7782	3.7782	4.8872	4.8872
H9	1.0950	6.6528	2.8189	4.2432	5.2675	2.1766	7.4256	1.7652		1.7645	7.0407	6.8160	3.0758	2.5242	5.4433	5.1517	2.5946	3.1343	4.7691	4.4331
H10	1.0950	6.6528	2.8189	4.2432	5.2675	2.1766	7.4256	1.7652	1.7645		6.8160	7.0407	2.5242	3.0758	5.1517	5.4433	3.1343	2.5946	4.4331	4.7691
H11	6.6528	1.0950	4.2432	2.8189	2.1766	5.2675	1.7652	7.4256	7.0407	6.8160		1.7645	5.1517	5.4433	2.5242	3.0758	4.7691	4.4331	2.5946	3.1343
H12	6.6528	1.0950	4.2432	2.8189	2.1766	5.2675	1.7652	7.4256	6.8160	7.0407	1.7645		5.4433	5.1517	3.0758	2.5242	4.4331	4.7691	3.1343	2.5946
H13	2.1557	5.2194	2.1547	2.7817	4.2082	1.0976	6.1996	2.5001	3.0758	2.5242	5.1517	5.4433		1.7507	4.4007	4.7362	3.0606	2.5099	2.5571	3.0994
H14	2.1557	5.2194	2.1547	2.7817	4.2082	1.0976	6.1996	2.5001	2.5242	3.0758	5.4433	5.1517	1.7507		4.7362	4.4007	2.5099	3.0606	3.0994	2.5571
H15	5.2194	2.1557	2.7817	2.1547	1.0976	4.2082	2.5001	6.1996	5.4433	5.1517	2.5242	3.0758	4.4007	4.7362		1.7507	3.0994	2.5571	2.5099	3.0606
H16	5.2194	2.1557	2.7817	2.1547	1.0976	4.2082	2.5001	6.1996	5.1517	5.4433	3.0758	2.5242	4.7362	4.4007	1.7507		2.5571	3.0994	3.0606	2.5099
H17	2.7715	4.2051	1.0988	2.1560	2.7830	2.1549	4.8872	3.7782	2.5946	3.1343	4.7691	4.4331	3.0606	2.5099	3.0994	2.5571		1.7521	3.0629	2.5122
H18	2.7715	4.2051	1.0988	2.1560	2.7830	2.1549	4.8872	3.7782	3.1343	2.5946	4.4331	4.7691	2.5099	3.0606	2.5571	3.0994	1.7521		2.5122	3.0629
H19	4.2051	2.7715	2.1560	1.0988	2.1549	2.7830	3.7782	4.8872	4.7691	4.4331	2.5946	3.1343	2.5571	3.0994	2.5099	3.0606	3.0629	2.5122		1.7521
H20	4.2051	2.7715	2.1560	1.0988	2.1549	2.7830	3.7782	4.8872	4.4331	4.7691	3.1343	2.5946	3.0994	2.5571	3.0606	2.5099	2.5122	3.0629	1.7521

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.220	C1	C6	H13	109.503
C1	C6	H14	109.503	C2	C5	C4	113.220
C2	C5	H15	109.503	C2	C5	H16	109.503
C3	C4	C5	113.664	C3	C4	H19	109.338
C3	C4	H20	109.338	C3	C6	H13	109.280
C3	C6	H14	109.280	C4	C3	C6	113.664
C4	C3	H17	109.338	C4	C3	H18	109.338
C4	C5	H15	109.280	C4	C5	H16	109.280
C5	C2	H7	111.672	C5	C2	H11	111.313
C5	C2	H12	111.313	C5	C4	H19	109.228
C5	C4	H20	109.228	C6	C1	H8	111.672
C6	C1	H9	111.313	C6	C1	H10	111.313
C6	C3	H17	109.228	C6	C3	H18	109.228
H7	C2	H11	107.484	H7	C2	H12	107.484
H8	C1	H9	107.484	H8	C1	H10	107.484
H9	C1	H10	107.354	H11	C2	H12	107.354
H13	C6	H14	105.787	H15	C5	H16	105.787
H17	C3	H18	105.743	H19	C4	H20	105.743

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.650
2	C	-0.650
3	C	-0.420
4	C	-0.420
5	C	-0.428
6	C	-0.428
7	H	0.220
8	H	0.220
9	H	0.216
10	H	0.216
11	H	0.216
12	H	0.216
13	H	0.212
14	H	0.212
15	H	0.212
16	H	0.212
17	H	0.210
18	H	0.210
19	H	0.210
20	H	0.210

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.005	-0.047	0.000
y	-0.047	-43.235	0.000
z	0.000	0.000	-40.964

Traceless
	x	y	z
x	0.094	-0.047	0.000
y	-0.047	-1.751	0.000
z	0.000	0.000	1.657

Polar
3z²-r²	3.313
x²-y²	1.230
xy	-0.047
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	318.350
(<r²>)^1/2	17.842

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)