CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-237.089347
Energy at 298.15K	-237.104382
Nuclear repulsion energy	244.472078

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3123	2988	0.00
2	A_g	3046	2914	0.00
3	A_g	3037	2905	0.00
4	A_g	3021	2890	0.00
5	A_g	1510	1444	0.00
6	A_g	1494	1429	0.00
7	A_g	1487	1423	0.00
8	A_g	1415	1354	0.00
9	A_g	1412	1351	0.00
10	A_g	1338	1280	0.00
11	A_g	1169	1119	0.00
12	A_g	1095	1047	0.00
13	A_g	1037	992	0.00
14	A_g	913	874	0.00
15	A_g	368	352	0.00
16	A_g	294	281	0.00
17	A_u	3118	2983	128.02
18	A_u	3085	2952	73.40
19	A_u	3057	2924	0.22
20	A_u	1501	1436	16.87
21	A_u	1339	1281	0.87
22	A_u	1255	1200	0.01
23	A_u	1017	973	0.56
24	A_u	807	772	1.56
25	A_u	733	701	5.34
26	A_u	253	242	0.00
27	A_u	99	95	0.00
28	A_u	71	68	0.00
29	B_g	3118	2983	0.00
30	B_g	3073	2940	0.00
31	B_g	3044	2913	0.00
32	B_g	1502	1437	0.00
33	B_g	1335	1277	0.00
34	B_g	1311	1254	0.00
35	B_g	1206	1154	0.00
36	B_g	908	869	0.00
37	B_g	747	714	0.00
38	B_g	241	231	0.00
39	B_g	147	140	0.00
40	B_u	3123	2988	82.20
41	B_u	3046	2914	94.86
42	B_u	3040	2908	94.06
43	B_u	3024	2894	9.82
44	B_u	1515	1449	13.64
45	B_u	1502	1437	2.06
46	B_u	1487	1423	0.43
47	B_u	1414	1353	8.59
48	B_u	1391	1331	0.55
49	B_u	1270	1215	0.92
50	B_u	1091	1044	4.36
51	B_u	1069	1023	1.85
52	B_u	904	865	4.01
53	B_u	463	443	0.06
54	B_u	130	124	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41596.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 39795.7 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 mPW1PW91/6-311G**

A	B	C
0.49041	0.03801	0.03670

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.408	2.885	0.000
C2	-1.408	-2.885	0.000
C3	0.006	0.762	0.000
C4	-0.006	-0.762	0.000
C5	-1.408	-1.362	0.000
C6	1.408	1.362	0.000
H7	-2.424	-3.287	0.000
H8	2.424	3.287	0.000
H9	0.895	3.279	0.882
H10	0.895	3.279	-0.882
H11	-0.895	-3.279	-0.882
H12	-0.895	-3.279	0.882
H13	1.957	0.995	-0.875
H14	1.957	0.995	0.875
H15	-1.957	-0.995	-0.875
H16	-1.957	-0.995	0.875
H17	-0.543	1.129	0.876
H18	-0.543	1.129	-0.876
H19	0.543	-1.129	-0.876
H20	0.543	-1.129	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		6.4202	2.5438	3.9115	5.0955	1.5230	7.2645	1.0924	1.0935	1.0935	6.6388	6.6388	2.1534	2.1534	5.2097	5.2097	2.7671	2.7671	4.1984	4.1984
C2	6.4202		3.9115	2.5438	1.5230	5.0955	1.0924	7.2645	6.6388	6.6388	1.0935	1.0935	5.2097	5.2097	2.1534	2.1534	4.1984	4.1984	2.7671	2.7671
C3	2.5438	3.9115		1.5242	2.5517	1.5248	4.7223	3.4957	2.8111	2.8111	4.2331	4.2331	2.1503	2.1503	2.7760	2.7760	1.0972	1.0972	2.1523	2.1523
C4	3.9115	2.5438	1.5242		1.5248	2.5517	3.4957	4.7223	4.2331	4.2331	2.8111	2.8111	2.7760	2.7760	2.1503	2.1503	2.1523	2.1523	1.0972	1.0972
C5	5.0955	1.5230	2.5517	1.5248		3.9177	2.1767	6.0244	5.2553	5.2553	2.1715	2.1715	4.2002	4.2002	1.0959	1.0959	2.7785	2.7785	2.1514	2.1514
C6	1.5230	5.0955	1.5248	2.5517	3.9177		6.0244	2.1767	2.1715	2.1715	5.2553	5.2553	1.0959	1.0959	4.2002	4.2002	2.1514	2.1514	2.7785	2.7785
H7	7.2645	1.0924	4.7223	3.4957	2.1767	6.0244		8.1680	7.4097	7.4097	1.7646	1.7646	6.1879	6.1879	2.4973	2.4973	4.8792	4.8792	3.7717	3.7717
H8	1.0924	7.2645	3.4957	4.7223	6.0244	2.1767	8.1680		1.7646	1.7646	7.4097	7.4097	2.4973	2.4973	6.1879	6.1879	3.7717	3.7717	4.8792	4.8792
H9	1.0935	6.6388	2.8111	4.2331	5.2553	2.1715	7.4097	1.7646		1.7636	7.0228	6.7978	3.0705	2.5182	5.4302	5.1381	2.5866	3.1273	4.7585	4.4220
H10	1.0935	6.6388	2.8111	4.2331	5.2553	2.1715	7.4097	1.7646	1.7636		6.7978	7.0228	2.5182	3.0705	5.1381	5.4302	3.1273	2.5866	4.4220	4.7585
H11	6.6388	1.0935	4.2331	2.8111	2.1715	5.2553	1.7646	7.4097	7.0228	6.7978		1.7636	5.1381	5.4302	2.5182	3.0705	4.7585	4.4220	2.5866	3.1273
H12	6.6388	1.0935	4.2331	2.8111	2.1715	5.2553	1.7646	7.4097	6.7978	7.0228	1.7636		5.4302	5.1381	3.0705	2.5182	4.4220	4.7585	3.1273	2.5866
H13	2.1534	5.2097	2.1503	2.7760	4.2002	1.0959	6.1879	2.4973	3.0705	2.5182	5.1381	5.4302		1.7503	4.3902	4.7262	3.0549	2.5032	2.5516	3.0946
H14	2.1534	5.2097	2.1503	2.7760	4.2002	1.0959	6.1879	2.4973	2.5182	3.0705	5.4302	5.1381	1.7503		4.7262	4.3902	2.5032	3.0549	3.0946	2.5516
H15	5.2097	2.1534	2.7760	2.1503	1.0959	4.2002	2.4973	6.1879	5.4302	5.1381	2.5182	3.0705	4.3902	4.7262		1.7503	3.0946	2.5516	2.5032	3.0549
H16	5.2097	2.1534	2.7760	2.1503	1.0959	4.2002	2.4973	6.1879	5.1381	5.4302	3.0705	2.5182	4.7262	4.3902	1.7503		2.5516	3.0946	3.0549	2.5032
H17	2.7671	4.1984	1.0972	2.1523	2.7785	2.1514	4.8792	3.7717	2.5866	3.1273	4.7585	4.4220	3.0549	2.5032	3.0946	2.5516		1.7519	3.0576	2.5059
H18	2.7671	4.1984	1.0972	2.1523	2.7785	2.1514	4.8792	3.7717	3.1273	2.5866	4.4220	4.7585	2.5032	3.0549	2.5516	3.0946	1.7519		2.5059	3.0576
H19	4.1984	2.7671	2.1523	1.0972	2.1514	2.7785	3.7717	4.8792	4.7585	4.4220	2.5866	3.1273	2.5516	3.0946	2.5032	3.0549	3.0576	2.5059		1.7519
H20	4.1984	2.7671	2.1523	1.0972	2.1514	2.7785	3.7717	4.8792	4.4220	4.7585	3.1273	2.5866	3.0946	2.5516	3.0549	2.5032	2.5059	3.0576	1.7519

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.161	C1	C6	H13	109.541
C1	C6	H14	109.541	C2	C5	C4	113.161
C2	C5	H15	109.541	C2	C5	H16	109.541
C3	C4	C5	113.628	C3	C4	H19	109.296
C3	C4	H20	109.296	C3	C6	H13	109.181
C3	C6	H14	109.181	C4	C3	C6	113.628
C4	C3	H17	109.296	C4	C3	H18	109.296
C4	C5	H15	109.181	C4	C5	H16	109.181
C5	C2	H7	111.605	C5	C2	H11	111.123
C5	C2	H12	111.123	C5	C4	H19	109.193
C5	C4	H20	109.193	C6	C1	H8	111.605
C6	C1	H9	111.123	C6	C1	H10	111.123
C6	C3	H17	109.193	C6	C3	H18	109.193
H7	C2	H11	107.655	H7	C2	H12	107.655
H8	C1	H9	107.655	H8	C1	H10	107.655
H9	C1	H10	107.488	H11	C2	H12	107.488
H13	C6	H14	105.982	H15	C5	H16	105.982
H17	C3	H18	105.949	H19	C4	H20	105.949

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.327
2	C	-0.327
3	C	-0.240
4	C	-0.240
5	C	-0.266
6	C	-0.266
7	H	0.120
8	H	0.120
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116
13	H	0.121
14	H	0.121
15	H	0.121
16	H	0.121
17	H	0.119
18	H	0.119
19	H	0.119
20	H	0.119

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	-41.829	-0.018	0.000
y	-0.018	-42.873	0.000
z	0.000	0.000	-40.935

Traceless
	x	y	z
x	0.075	-0.018	0.000
y	-0.018	-1.491	0.000
z	0.000	0.000	1.416

Polar
3z²-r²	2.833
x²-y²	1.044
xy	-0.018
xz	0.000
yz	0.000

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

	x	y	z
x	10.414	1.244	0.000
y	1.244	12.017	0.000
z	0.000	0.000	9.243

<r²> (average value of r²) Å²

<r²>	317.191
(<r²>)^1/2	17.810

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)