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	-237.069502
Energy at 298.15K	-237.084559
Nuclear repulsion energy	244.541058

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	2981	0.00
2	A_g	3049	2910	0.00
3	A_g	3040	2901	0.00
4	A_g	3025	2887	0.00
5	A_g	1527	1457	0.00
6	A_g	1509	1440	0.00
7	A_g	1500	1432	0.00
8	A_g	1429	1364	0.00
9	A_g	1424	1359	0.00
10	A_g	1348	1287	0.00
11	A_g	1175	1121	0.00
12	A_g	1097	1047	0.00
13	A_g	1041	994	0.00
14	A_g	918	876	0.00
15	A_g	370	353	0.00
16	A_g	296	283	0.00
17	A_u	3120	2978	153.75
18	A_u	3088	2947	76.33
19	A_u	3058	2919	0.16
20	A_u	1521	1452	19.30
21	A_u	1356	1294	0.94
22	A_u	1266	1208	0.00
23	A_u	1026	980	0.53
24	A_u	811	774	1.58
25	A_u	732	699	5.63
26	A_u	256	245	0.00
27	A_u	101	97	0.00
28	A_u	73	69	0.01
29	B_g	3119	2977	0.00
30	B_g	3075	2934	0.00
31	B_g	3046	2907	0.00
32	B_g	1521	1452	0.00
33	B_g	1351	1289	0.00
34	B_g	1324	1264	0.00
35	B_g	1214	1159	0.00
36	B_g	915	874	0.00
37	B_g	747	713	0.00
38	B_g	245	234	0.00
39	B_g	148	141	0.00
40	B_u	3123	2981	95.95
41	B_u	3049	2910	105.58
42	B_u	3044	2905	105.32
43	B_u	3028	2890	9.26
44	B_u	1530	1461	16.92
45	B_u	1518	1449	1.86
46	B_u	1500	1432	0.32
47	B_u	1428	1363	9.93
48	B_u	1402	1338	0.53
49	B_u	1280	1222	0.64
50	B_u	1095	1045	4.97
51	B_u	1075	1026	1.84
52	B_u	908	867	4.04
53	B_u	466	445	0.05
54	B_u	131	125	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41781.4 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 39876.1 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
0.49033	0.03805	0.03674

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	1.384	2.894	0.000
C2	-1.384	-2.894	0.000
C3	0.000	0.762	0.000
C4	0.000	-0.762	0.000
C5	-1.396	-1.372	0.000
C6	1.396	1.372	0.000
H7	-2.396	-3.307	0.000
H8	2.396	3.307	0.000
H9	0.869	3.287	0.881
H10	0.869	3.287	-0.881
H11	-0.869	-3.287	-0.881
H12	-0.869	-3.287	0.881
H13	1.950	1.010	-0.874
H14	1.950	1.010	0.874
H15	-1.950	-1.010	-0.874
H16	-1.950	-1.010	0.874
H17	-0.554	1.125	0.875
H18	-0.554	1.125	-0.875
H19	0.554	-1.125	-0.875
H20	0.554	-1.125	0.875

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		6.4158	2.5420	3.9090	5.0922	1.5220	7.2616	1.0925	1.0935	1.0935	6.6371	6.6371	2.1527	2.1527	5.2075	5.2075	2.7654	2.7654	4.1965	4.1965
C2	6.4158		3.9090	2.5420	1.5220	5.0922	1.0925	7.2616	6.6371	6.6371	1.0935	1.0935	5.2075	5.2075	2.1527	2.1527	4.1965	4.1965	2.7654	2.7654
C3	2.5420	3.9090		1.5236	2.5502	1.5240	4.7212	3.4949	2.8117	2.8117	4.2332	4.2332	2.1510	2.1510	2.7757	2.7757	1.0974	1.0974	2.1525	2.1525
C4	3.9090	2.5420	1.5236		1.5240	2.5502	3.4949	4.7212	4.2332	4.2332	2.8117	2.8117	2.7757	2.7757	2.1510	2.1510	2.1525	2.1525	1.0974	1.0974
C5	5.0922	1.5220	2.5502	1.5240		3.9155	2.1772	6.0224	5.2546	5.2546	2.1726	2.1726	4.1994	4.1994	1.0961	1.0961	2.7773	2.7773	2.1515	2.1515
C6	1.5220	5.0922	1.5240	2.5502	3.9155		6.0224	2.1772	2.1726	2.1726	5.2546	5.2546	1.0961	1.0961	4.1994	4.1994	2.1515	2.1515	2.7773	2.7773
H7	7.2616	1.0925	4.7212	3.4949	2.1772	6.0224		8.1662	7.4095	7.4095	1.7630	1.7630	6.1868	6.1868	2.4975	2.4975	4.8786	4.8786	3.7710	3.7710
H8	1.0925	7.2616	3.4949	4.7212	6.0224	2.1772	8.1662		1.7630	1.7630	7.4095	7.4095	2.4975	2.4975	6.1868	6.1868	3.7710	3.7710	4.8786	4.8786
H9	1.0935	6.6371	2.8117	4.2332	5.2546	2.1726	7.4095	1.7630		1.7621	7.0235	6.7989	3.0713	2.5202	5.4299	5.1384	2.5872	3.1269	4.7590	4.4232
H10	1.0935	6.6371	2.8117	4.2332	5.2546	2.1726	7.4095	1.7630	1.7621		6.7989	7.0235	2.5202	3.0713	5.1384	5.4299	3.1269	2.5872	4.4232	4.7590
H11	6.6371	1.0935	4.2332	2.8117	2.1726	5.2546	1.7630	7.4095	7.0235	6.7989		1.7621	5.1384	5.4299	2.5202	3.0713	4.7590	4.4232	2.5872	3.1269
H12	6.6371	1.0935	4.2332	2.8117	2.1726	5.2546	1.7630	7.4095	6.7989	7.0235	1.7621		5.4299	5.1384	3.0713	2.5202	4.4232	4.7590	3.1269	2.5872
H13	2.1527	5.2075	2.1510	2.7757	4.1994	1.0961	6.1868	2.4975	3.0713	2.5202	5.1384	5.4299		1.7487	4.3913	4.7267	3.0560	2.5057	2.5512	3.0934
H14	2.1527	5.2075	2.1510	2.7757	4.1994	1.0961	6.1868	2.4975	2.5202	3.0713	5.4299	5.1384	1.7487		4.7267	4.3913	2.5057	3.0560	3.0934	2.5512
H15	5.2075	2.1527	2.7757	2.1510	1.0961	4.1994	2.4975	6.1868	5.4299	5.1384	2.5202	3.0713	4.3913	4.7267		1.7487	3.0934	2.5512	2.5057	3.0560
H16	5.2075	2.1527	2.7757	2.1510	1.0961	4.1994	2.4975	6.1868	5.1384	5.4299	3.0713	2.5202	4.7267	4.3913	1.7487		2.5512	3.0934	3.0560	2.5057
H17	2.7654	4.1965	1.0974	2.1525	2.7773	2.1515	4.8786	3.7710	2.5872	3.1269	4.7590	4.4232	3.0560	2.5057	3.0934	2.5512		1.7500	3.0584	2.5082
H18	2.7654	4.1965	1.0974	2.1525	2.7773	2.1515	4.8786	3.7710	3.1269	2.5872	4.4232	4.7590	2.5057	3.0560	2.5512	3.0934	1.7500		2.5082	3.0584
H19	4.1965	2.7654	2.1525	1.0974	2.1515	2.7773	3.7710	4.8786	4.7590	4.4232	2.5872	3.1269	2.5512	3.0934	2.5057	3.0560	3.0584	2.5082		1.7500
H20	4.1965	2.7654	2.1525	1.0974	2.1515	2.7773	3.7710	4.8786	4.4232	4.7590	3.1269	2.5872	3.0934	2.5512	3.0560	2.5057	2.5082	3.0584	1.7500

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.133	C1	C6	H13	109.543
C1	C6	H14	109.543	C2	C5	C4	113.133
C2	C5	H15	109.543	C2	C5	H16	109.543
C3	C4	C5	113.608	C3	C4	H19	109.348
C3	C4	H20	109.348	C3	C6	H13	109.272
C3	C6	H14	109.272	C4	C3	C6	113.608
C4	C3	H17	109.348	C4	C3	H18	109.348
C4	C5	H15	109.272	C4	C5	H16	109.272
C5	C2	H7	111.707	C5	C2	H11	111.275
C5	C2	H12	111.275	C5	C4	H19	109.240
C5	C4	H20	109.240	C6	C1	H8	111.707
C6	C1	H9	111.275	C6	C1	H10	111.275
C6	C3	H17	109.240	C6	C3	H18	109.240
H7	C2	H11	107.504	H7	C2	H12	107.504
H8	C1	H9	107.504	H8	C1	H10	107.504
H9	C1	H10	107.357	H11	C2	H12	107.357
H13	C6	H14	105.815	H15	C5	H16	105.815
H17	C3	H18	105.759	H19	C4	H20	105.759

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.653
2	C	-0.653
3	C	-0.425
4	C	-0.425
5	C	-0.433
6	C	-0.433
7	H	0.222
8	H	0.222
9	H	0.218
10	H	0.218
11	H	0.218
12	H	0.218
13	H	0.215
14	H	0.215
15	H	0.215
16	H	0.215
17	H	0.212
18	H	0.212
19	H	0.212
20	H	0.212

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	-41.991	-0.040	0.000
y	-0.040	-43.214	0.000
z	0.000	0.000	-40.950

Traceless
	x	y	z
x	0.091	-0.040	0.000
y	-0.040	-1.743	0.000
z	0.000	0.000	1.653

Polar
3z²-r²	3.305
x²-y²	1.223
xy	-0.040
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>	317.078
(<r²>)^1/2	17.807

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)