CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-232.627054
Energy at 298.15K	-232.642261
Nuclear repulsion energy	243.205479

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3750	3062	0.00
2	A_g	3605	2943	0.00
3	A_g	3600	2940	0.00
4	A_g	3567	2912	0.00
5	A_g	1851	1512	0.00
6	A_g	1834	1497	0.00
7	A_g	1824	1489	0.00
8	A_g	1759	1436	0.00
9	A_g	1736	1417	0.00
10	A_g	1615	1319	0.00
11	A_g	1368	1117	0.00
12	A_g	1266	1034	0.00
13	A_g	1212	990	0.00
14	A_g	1084	885	0.00
15	A_g	413	337	0.00
16	A_g	336	274	0.00
17	A_u	3751	3063	8.09
18	A_u	3728	3044	12.64
19	A_u	3714	3033	0.29
20	A_u	1839	1501	3.61
21	A_u	1574	1286	0.10
22	A_u	1495	1221	0.09
23	A_u	1206	985	0.42
24	A_u	956	781	1.21
25	A_u	841	687	5.32
26	A_u	260	212	0.00
27	A_u	109	89	0.00
28	A_u	79	65	0.00
29	B_g	3751	3063	0.00
30	B_g	3721	3039	0.00
31	B_g	3709	3029	0.00
32	B_g	1839	1501	0.00
33	B_g	1573	1284	0.00
34	B_g	1549	1265	0.00
35	B_g	1443	1178	0.00
36	B_g	1080	882	0.00
37	B_g	872	712	0.00
38	B_g	249	203	0.00
39	B_g	155	127	0.00
40	B_u	3750	3062	4.47
41	B_u	3606	2944	18.16
42	B_u	3602	2941	0.02
43	B_u	3567	2912	5.47
44	B_u	1853	1513	0.30
45	B_u	1845	1506	0.55
46	B_u	1825	1490	0.78
47	B_u	1747	1426	0.17
48	B_u	1695	1384	5.08
49	B_u	1518	1239	23.87
50	B_u	1284	1049	1.69
51	B_u	1256	1026	0.05
52	B_u	1064	869	2.23
53	B_u	524	428	0.14
54	B_u	150	122	0.04

Unscaled Zero Point Vibrational Energy (zpe) 49800.0 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 40661.7 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 HF/STO-3G

A	B	C
0.48374	0.03751	0.03620

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

Geometric Data calculated at HF/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.428	2.903	0.000
C2	-1.428	-2.903	0.000
C3	-0.000	0.772	0.000
C4	0.000	-0.772	0.000
C5	-1.428	-1.362	0.000
C6	1.428	1.362	0.000
H7	-2.444	-3.285	0.000
H8	2.444	3.285	0.000
H9	0.920	3.288	0.880
H10	0.920	3.288	-0.880
H11	-0.920	-3.288	-0.880
H12	-0.920	-3.288	0.880
H13	1.965	1.002	-0.876
H14	1.965	1.002	0.876
H15	-1.965	-1.002	-0.876
H16	-1.965	-1.002	0.876
H17	-0.537	1.132	0.876
H18	-0.537	1.132	-0.876
H19	0.537	-1.132	-0.876
H20	0.537	-1.132	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		6.4703	2.5650	3.9429	5.1325	1.5413	7.2997	1.0861	1.0860	1.0860	6.6795	6.6795	2.1610	2.1610	5.2465	5.2465	2.7862	2.7862	4.2244	4.2244
C2	6.4703		3.9429	2.5650	1.5413	5.1325	1.0861	7.2997	6.6795	6.6795	1.0860	1.0860	5.2465	5.2465	2.1610	2.1610	4.2244	4.2244	2.7862	2.7862
C3	2.5650	3.9429		1.5448	2.5675	1.5448	4.7367	3.5057	2.8194	2.8194	4.2552	4.2552	2.1637	2.1637	2.7884	2.7884	1.0886	1.0886	2.1643	2.1643
C4	3.9429	2.5650	1.5448		1.5448	2.5675	3.5057	4.7367	4.2552	4.2552	2.8194	2.8194	2.7884	2.7884	2.1637	2.1637	2.1643	2.1643	1.0886	1.0886
C5	5.1325	1.5413	2.5675	1.5448		3.9460	2.1754	6.0486	5.2827	5.2827	2.1775	2.1775	4.2265	4.2265	1.0886	1.0886	2.7895	2.7895	2.1634	2.1634
C6	1.5413	5.1325	1.5448	2.5675	3.9460		6.0486	2.1754	2.1775	2.1775	5.2827	5.2827	1.0886	1.0886	4.2265	4.2265	2.1634	2.1634	2.7895	2.7895
H7	7.2997	1.0861	4.7367	3.5057	2.1754	6.0486		8.1894	7.4363	7.4363	1.7599	1.7599	6.2118	6.2118	2.4918	2.4918	4.8906	4.8906	3.7803	3.7803
H8	1.0861	7.2997	3.5057	4.7367	6.0486	2.1754	8.1894		1.7599	1.7599	7.4363	7.4363	2.4918	2.4918	6.2118	6.2118	3.7803	3.7803	4.8906	4.8906
H9	1.0860	6.6795	2.8194	4.2552	5.2827	2.1775	7.4363	1.7599		1.7592	7.0516	6.8287	3.0658	2.5134	5.4597	5.1698	2.6020	3.1388	4.7716	4.4370
H10	1.0860	6.6795	2.8194	4.2552	5.2827	2.1775	7.4363	1.7599	1.7592		6.8287	7.0516	2.5134	3.0658	5.1698	5.4597	3.1388	2.6020	4.4370	4.7716
H11	6.6795	1.0860	4.2552	2.8194	2.1775	5.2827	1.7599	7.4363	7.0516	6.8287		1.7592	5.1698	5.4597	2.5134	3.0658	4.7716	4.4370	2.6020	3.1388
H12	6.6795	1.0860	4.2552	2.8194	2.1775	5.2827	1.7599	7.4363	6.8287	7.0516	1.7592		5.4597	5.1698	3.0658	2.5134	4.4370	4.7716	3.1388	2.6020
H13	2.1610	5.2465	2.1637	2.7884	4.2265	1.0886	6.2118	2.4918	3.0658	2.5134	5.1698	5.4597		1.7517	4.4111	4.7462	3.0570	2.5054	2.5679	3.1084
H14	2.1610	5.2465	2.1637	2.7884	4.2265	1.0886	6.2118	2.4918	2.5134	3.0658	5.4597	5.1698	1.7517		4.7462	4.4111	2.5054	3.0570	3.1084	2.5679
H15	5.2465	2.1610	2.7884	2.1637	1.0886	4.2265	2.4918	6.2118	5.4597	5.1698	2.5134	3.0658	4.4111	4.7462		1.7517	3.1084	2.5679	2.5054	3.0570
H16	5.2465	2.1610	2.7884	2.1637	1.0886	4.2265	2.4918	6.2118	5.1698	5.4597	3.0658	2.5134	4.7462	4.4111	1.7517		2.5679	3.1084	3.0570	2.5054
H17	2.7862	4.2244	1.0886	2.1643	2.7895	2.1634	4.8906	3.7803	2.6020	3.1388	4.7716	4.4370	3.0570	2.5054	3.1084	2.5679		1.7517	3.0581	2.5067
H18	2.7862	4.2244	1.0886	2.1643	2.7895	2.1634	4.8906	3.7803	3.1388	2.6020	4.4370	4.7716	2.5054	3.0570	2.5679	3.1084	1.7517		2.5067	3.0581
H19	4.2244	2.7862	2.1643	1.0886	2.1634	2.7895	3.7803	4.8906	4.7716	4.4370	2.6020	3.1388	2.5679	3.1084	2.5054	3.0570	3.0581	2.5067		1.7517
H20	4.2244	2.7862	2.1643	1.0886	2.1634	2.7895	3.7803	4.8906	4.4370	4.7716	3.1388	2.6020	3.1084	2.5679	3.0570	2.5054	2.5067	3.0581	1.7517

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.431	C1	C6	H13	109.299
C1	C6	H14	109.299	C2	C5	C4	112.431
C2	C5	H15	109.299	C2	C5	H16	109.299
C3	C4	C5	112.408	C3	C4	H19	109.325
C3	C4	H20	109.325	C3	C6	H13	109.268
C3	C6	H14	109.268	C4	C3	C6	112.408
C4	C3	H17	109.325	C4	C3	H18	109.325
C4	C5	H15	109.268	C4	C5	H16	109.268
C5	C2	H7	110.589	C5	C2	H11	110.758
C5	C2	H12	110.758	C5	C4	H19	109.250
C5	C4	H20	109.250	C6	C1	H8	110.589
C6	C1	H9	110.758	C6	C1	H10	110.758
C6	C3	H17	109.250	C6	C3	H18	109.250
H7	C2	H11	108.233	H7	C2	H12	108.233
H8	C1	H9	108.233	H8	C1	H10	108.233
H9	C1	H10	108.173	H11	C2	H12	108.173
H13	C6	H14	107.134	H15	C5	H16	107.134
H17	C3	H18	107.142	H19	C4	H20	107.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.178
2	C	-0.178
3	C	-0.098
4	C	-0.098
5	C	-0.095
6	C	-0.095
7	H	0.057
8	H	0.057
9	H	0.056
10	H	0.056
11	H	0.056
12	H	0.056
13	H	0.051
14	H	0.051
15	H	0.051
16	H	0.051
17	H	0.049
18	H	0.049
19	H	0.049
20	H	0.049

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	-39.534	-0.248	0.000
y	-0.248	-40.281	0.000
z	0.000	0.000	-38.875

Traceless
	x	y	z
x	0.044	-0.248	0.000
y	-0.248	-1.077	0.000
z	0.000	0.000	1.032

Polar
3z²-r²	2.065
x²-y²	0.748
xy	-0.248
xz	0.000
yz	0.000

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

	x	y	z
x	4.785	0.502	0.000
y	0.502	5.306	0.000
z	0.000	0.000	4.478

<r²> (average value of r²) Å²

<r²>	319.314
(<r²>)^1/2	17.869

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: HF/STO-3G

States and conformations

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All results from a given calculation for C6H14 (Hexane)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)