CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-237.044166
Energy at 298.15K	-237.059221
Nuclear repulsion energy	244.294994

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3148	2996	0.00
2	A_g	3064	2915	0.00
3	A_g	3054	2906	0.00
4	A_g	3038	2891	0.00
5	A_g	1524	1450	0.00
6	A_g	1507	1434	0.00
7	A_g	1501	1428	0.00
8	A_g	1428	1359	0.00
9	A_g	1427	1357	0.00
10	A_g	1346	1280	0.00
11	A_g	1175	1118	0.00
12	A_g	1098	1045	0.00
13	A_g	1042	992	0.00
14	A_g	918	873	0.00
15	A_g	370	352	0.00
16	A_g	296	281	0.00
17	A_u	3143	2991	107.43
18	A_u	3108	2957	78.23
19	A_u	3081	2931	0.30
20	A_u	1516	1443	14.04
21	A_u	1346	1281	0.82
22	A_u	1262	1201	0.01
23	A_u	1021	971	0.63
24	A_u	811	771	1.76
25	A_u	736	700	5.98
26	A_u	258	246	0.00
27	A_u	103	98	0.00
28	A_u	74	70	0.01
29	B_g	3143	2990	0.00
30	B_g	3097	2946	0.00
31	B_g	3068	2920	0.00
32	B_g	1516	1443	0.00
33	B_g	1341	1276	0.00
34	B_g	1318	1254	0.00
35	B_g	1214	1156	0.00
36	B_g	912	868	0.00
37	B_g	749	713	0.00
38	B_g	247	235	0.00
39	B_g	150	143	0.00
40	B_u	3148	2996	72.51
41	B_u	3064	2915	83.84
42	B_u	3057	2909	92.19
43	B_u	3042	2894	10.67
44	B_u	1528	1454	8.32
45	B_u	1515	1442	1.35
46	B_u	1500	1427	0.45
47	B_u	1429	1360	6.14
48	B_u	1401	1333	1.09
49	B_u	1275	1213	2.66
50	B_u	1095	1042	4.18
51	B_u	1075	1023	2.33
52	B_u	909	865	4.16
53	B_u	465	443	0.09
54	B_u	131	125	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41890.6 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 39858.9 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 mPW1PW91/6-31G**

A	B	C
0.48936	0.03796	0.03666

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.386	2.897	0.000
C2	-1.386	-2.897	0.000
C3	0.000	0.763	0.000
C4	0.000	-0.763	0.000
C5	-1.399	-1.373	0.000
C6	1.399	1.373	0.000
H7	-2.399	-3.308	0.000
H8	2.399	3.308	0.000
H9	0.870	3.288	0.882
H10	0.870	3.288	-0.882
H11	-0.870	-3.288	-0.882
H12	-0.870	-3.288	0.882
H13	1.951	1.011	-0.876
H14	1.951	1.011	0.876
H15	-1.951	-1.011	-0.876
H16	-1.951	-1.011	0.876
H17	-0.553	1.126	0.876
H18	-0.553	1.126	-0.876
H19	0.553	-1.126	-0.876
H20	0.553	-1.126	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		6.4237	2.5451	3.9138	5.0984	1.5239	7.2690	1.0932	1.0943	1.0943	6.6423	6.6423	2.1551	2.1551	5.2129	5.2129	2.7687	2.7687	4.2012	4.2012
C2	6.4237		3.9138	2.5451	1.5239	5.0984	1.0932	7.2690	6.6423	6.6423	1.0943	1.0943	5.2129	5.2129	2.1551	2.1551	4.2012	4.2012	2.7687	2.7687
C3	2.5451	3.9138		1.5256	2.5532	1.5260	4.7255	3.4980	2.8124	2.8124	4.2357	4.2357	2.1526	2.1526	2.7780	2.7780	1.0981	1.0981	2.1546	2.1546
C4	3.9138	2.5451	1.5256		1.5260	2.5532	3.4980	4.7255	4.2357	4.2357	2.8124	2.8124	2.7780	2.7780	2.1526	2.1526	2.1546	2.1546	1.0981	1.0981
C5	5.0984	1.5239	2.5532	1.5260		3.9202	2.1784	6.0283	5.2582	5.2582	2.1731	2.1731	4.2033	4.2033	1.0969	1.0969	2.7804	2.7804	2.1535	2.1535
C6	1.5239	5.0984	1.5260	2.5532	3.9202		6.0283	2.1784	2.1731	2.1731	5.2582	5.2582	1.0969	1.0969	4.2033	4.2033	2.1535	2.1535	2.7804	2.7804
H7	7.2690	1.0932	4.7255	3.4980	2.1784	6.0283		8.1734	7.4142	7.4142	1.7658	1.7658	6.1921	6.1921	2.4993	2.4993	4.8827	4.8827	3.7743	3.7743
H8	1.0932	7.2690	3.4980	4.7255	6.0283	2.1784	8.1734		1.7658	1.7658	7.4142	7.4142	2.4993	2.4993	6.1921	6.1921	3.7743	3.7743	4.8827	4.8827
H9	1.0943	6.6423	2.8124	4.2357	5.2582	2.1731	7.4142	1.7658		1.7643	7.0266	6.8015	3.0729	2.5205	5.4333	5.1411	2.5877	3.1287	4.7618	4.4252
H10	1.0943	6.6423	2.8124	4.2357	5.2582	2.1731	7.4142	1.7658	1.7643		6.8015	7.0266	2.5205	3.0729	5.1411	5.4333	3.1287	2.5877	4.4252	4.7618
H11	6.6423	1.0943	4.2357	2.8124	2.1731	5.2582	1.7658	7.4142	7.0266	6.8015		1.7643	5.1411	5.4333	2.5205	3.0729	4.7618	4.4252	2.5877	3.1287
H12	6.6423	1.0943	4.2357	2.8124	2.1731	5.2582	1.7658	7.4142	6.8015	7.0266	1.7643		5.4333	5.1411	3.0729	2.5205	4.4252	4.7618	3.1287	2.5877
H13	2.1551	5.2129	2.1526	2.7780	4.2033	1.0969	6.1921	2.4993	3.0729	2.5205	5.1411	5.4333		1.7514	4.3939	4.7301	3.0580	2.5064	2.5534	3.0967
H14	2.1551	5.2129	2.1526	2.7780	4.2033	1.0969	6.1921	2.4993	2.5205	3.0729	5.4333	5.1411	1.7514		4.7301	4.3939	2.5064	3.0580	3.0967	2.5534
H15	5.2129	2.1551	2.7780	2.1526	1.0969	4.2033	2.4993	6.1921	5.4333	5.1411	2.5205	3.0729	4.3939	4.7301		1.7514	3.0967	2.5534	2.5064	3.0580
H16	5.2129	2.1551	2.7780	2.1526	1.0969	4.2033	2.4993	6.1921	5.1411	5.4333	3.0729	2.5205	4.7301	4.3939	1.7514		2.5534	3.0967	3.0580	2.5064
H17	2.7687	4.2012	1.0981	2.1546	2.7804	2.1535	4.8827	3.7743	2.5877	3.1287	4.7618	4.4252	3.0580	2.5064	3.0967	2.5534		1.7527	3.0609	2.5094
H18	2.7687	4.2012	1.0981	2.1546	2.7804	2.1535	4.8827	3.7743	3.1287	2.5877	4.4252	4.7618	2.5064	3.0580	2.5534	3.0967	1.7527		2.5094	3.0609
H19	4.2012	2.7687	2.1546	1.0981	2.1535	2.7804	3.7743	4.8827	4.7618	4.4252	2.5877	3.1287	2.5534	3.0967	2.5064	3.0580	3.0609	2.5094		1.7527
H20	4.2012	2.7687	2.1546	1.0981	2.1535	2.7804	3.7743	4.8827	4.4252	4.7618	3.1287	2.5877	3.0967	2.5534	3.0580	2.5064	2.5094	3.0609	1.7527

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.124	C1	C6	H13	109.550
C1	C6	H14	109.550	C2	C5	C4	113.124
C2	C5	H15	109.550	C2	C5	H16	109.550
C3	C4	C5	113.581	C3	C4	H19	109.326
C3	C4	H20	109.326	C3	C6	H13	109.211
C3	C6	H14	109.211	C4	C3	C6	113.581
C4	C3	H17	109.326	C4	C3	H18	109.326
C4	C5	H15	109.211	C4	C5	H16	109.211
C5	C2	H7	111.622	C5	C2	H11	111.133
C5	C2	H12	111.133	C5	C4	H19	109.217
C5	C4	H20	109.217	C6	C1	H8	111.622
C6	C1	H9	111.133	C6	C1	H10	111.133
C6	C3	H17	109.217	C6	C3	H18	109.217
H7	C2	H11	107.656	H7	C2	H12	107.656
H8	C1	H9	107.656	H8	C1	H10	107.656
H9	C1	H10	107.446	H11	C2	H12	107.446
H13	C6	H14	105.941	H15	C5	H16	105.941
H17	C3	H18	105.887	H19	C4	H20	105.887

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.396
2	C	-0.396
3	C	-0.231
4	C	-0.231
5	C	-0.243
6	C	-0.243
7	H	0.128
8	H	0.128
9	H	0.129
10	H	0.129
11	H	0.129
12	H	0.129
13	H	0.123
14	H	0.123
15	H	0.123
16	H	0.123
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	-41.157	-0.059	0.000
y	-0.059	-41.973	0.000
z	0.000	0.000	-40.444

Traceless
	x	y	z
x	0.051	-0.059	0.000
y	-0.059	-1.173	0.000
z	0.000	0.000	1.122

Polar
3z²-r²	2.243
x²-y²	0.816
xy	-0.059
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>	317.122
(<r²>)^1/2	17.808

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)