CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-235.665729
Energy at 298.15K	-235.680813
HF Energy	-235.665729
Nuclear repulsion energy	243.227311

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3115	2950	0.00
2	A_g	3043	2882	0.00
3	A_g	3037	2877	0.00
4	A_g	3026	2867	0.00
5	A_g	1570	1488	0.00
6	A_g	1555	1473	0.00
7	A_g	1546	1465	0.00
8	A_g	1460	1383	0.00
9	A_g	1405	1331	0.00
10	A_g	1372	1300	0.00
11	A_g	1181	1119	0.00
12	A_g	1083	1026	0.00
13	A_g	1018	964	0.00
14	A_g	927	878	0.00
15	A_g	374	354	0.00
16	A_g	303	287	0.00
17	A_u	3113	2949	98.44
18	A_u	3094	2930	6.86
19	A_u	3068	2906	0.12
20	A_u	1563	1480	19.63
21	A_u	1371	1298	0.81
22	A_u	1289	1221	0.06
23	A_u	1055	999	1.25
24	A_u	834	789	2.68
25	A_u	755	716	8.40
26	A_u	243	230	0.00
27	A_u	107	102	0.00
28	A_u	65	62	0.00
29	B_g	3110	2946	0.00
30	B_g	3081	2918	0.00
31	B_g	3057	2896	0.00
32	B_g	1563	1480	0.00
33	B_g	1364	1292	0.00
34	B_g	1344	1273	0.00
35	B_g	1237	1172	0.00
36	B_g	942	893	0.00
37	B_g	772	731	0.00
38	B_g	228	216	0.00
39	B_g	151	143	0.00
40	B_u	3115	2950	47.33
41	B_u	3047	2886	80.53
42	B_u	3037	2877	22.01
43	B_u	3032	2872	2.20
44	B_u	1572	1489	17.43
45	B_u	1562	1479	3.02
46	B_u	1547	1465	0.21
47	B_u	1459	1382	12.92
48	B_u	1405	1331	2.65
49	B_u	1312	1243	0.30
50	B_u	1103	1045	16.76
51	B_u	1062	1006	1.09
52	B_u	901	854	4.97
53	B_u	478	453	0.17
54	B_u	135	128	0.04

Unscaled Zero Point Vibrational Energy (zpe) 42093.8 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 39871.2 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 M06-2X/3-21G*

A	B	C
0.47713	0.03781	0.03647

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.441	2.881	0.000
C2	-1.441	-2.881	0.000
C3	0.010	0.770	0.000
C4	-0.010	-0.770	0.000
C5	-1.441	-1.340	0.000
C6	1.441	1.340	0.000
H7	-2.460	-3.279	0.000
H8	2.460	3.279	0.000
H9	0.922	3.260	0.887
H10	0.922	3.260	-0.887
H11	-0.922	-3.260	-0.887
H12	-0.922	-3.260	0.887
H13	1.976	0.968	-0.884
H14	1.976	0.968	0.884
H15	-1.976	-0.968	-0.884
H16	-1.976	-0.968	0.884
H17	-0.527	1.139	0.885
H18	-0.527	1.139	-0.885
H19	0.527	-1.139	-0.885
H20	0.527	-1.139	0.885

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		6.4426	2.5505	3.9286	5.1111	1.5410	7.2918	1.0941	1.0954	1.0954	6.6395	6.6395	2.1734	2.1734	5.2223	5.2223	2.7733	2.7733	4.2166	4.2166
C2	6.4426		3.9286	2.5505	1.5410	5.1111	1.0941	7.2918	6.6395	6.6395	1.0954	1.0954	5.2223	5.2223	2.1734	2.1734	4.2166	4.2166	2.7733	2.7733
C3	2.5505	3.9286		1.5401	2.5606	1.5409	4.7432	3.5074	2.7963	2.7963	4.2303	4.2303	2.1644	2.1644	2.7828	2.7828	1.0988	1.0988	2.1670	2.1670
C4	3.9286	2.5505	1.5401		1.5409	2.5606	3.5074	4.7432	4.2303	4.2303	2.7963	2.7963	2.7828	2.7828	2.1644	2.1644	2.1670	2.1670	1.0988	1.0988
C5	5.1111	1.5410	2.5606	1.5409		3.9358	2.1909	6.0464	5.2470	5.2470	2.1779	2.1779	4.2171	4.2171	1.0973	1.0973	2.7864	2.7864	2.1676	2.1676
C6	1.5410	5.1111	1.5409	2.5606	3.9358		6.0464	2.1909	2.1779	2.1779	5.2470	5.2470	1.0973	1.0973	4.2171	4.2171	2.1676	2.1676	2.7864	2.7864
H7	7.2918	1.0941	4.7432	3.5074	2.1909	6.0464		8.1993	7.4155	7.4155	1.7756	1.7756	6.2049	6.2049	2.5212	2.5212	4.9034	4.9034	3.7799	3.7799
H8	1.0941	7.2918	3.5074	4.7432	6.0464	2.1909	8.1993		1.7756	1.7756	7.4155	7.4155	2.5212	2.5212	6.2049	6.2049	3.7799	3.7799	4.9034	4.9034
H9	1.0954	6.6395	2.7963	4.2303	5.2470	2.1779	7.4155	1.7756		1.7737	7.0041	6.7758	3.0815	2.5221	5.4231	5.1260	2.5687	3.1203	4.7590	4.4170
H10	1.0954	6.6395	2.7963	4.2303	5.2470	2.1779	7.4155	1.7756	1.7737		6.7758	7.0041	2.5221	3.0815	5.1260	5.4231	3.1203	2.5687	4.4170	4.7590
H11	6.6395	1.0954	4.2303	2.7963	2.1779	5.2470	1.7756	7.4155	7.0041	6.7758		1.7737	5.1260	5.4231	2.5221	3.0815	4.7590	4.4170	2.5687	3.1203
H12	6.6395	1.0954	4.2303	2.7963	2.1779	5.2470	1.7756	7.4155	6.7758	7.0041	1.7737		5.4231	5.1260	3.0815	2.5221	4.4170	4.7590	3.1203	2.5687
H13	2.1734	5.2223	2.1644	2.7828	4.2171	1.0973	6.2049	2.5212	3.0815	2.5221	5.1260	5.4231		1.7673	4.4003	4.7419	3.0692	2.5087	2.5573	3.1091
H14	2.1734	5.2223	2.1644	2.7828	4.2171	1.0973	6.2049	2.5212	2.5221	3.0815	5.4231	5.1260	1.7673		4.7419	4.4003	2.5087	3.0692	3.1091	2.5573
H15	5.2223	2.1734	2.7828	2.1644	1.0973	4.2171	2.5212	6.2049	5.4231	5.1260	2.5221	3.0815	4.4003	4.7419		1.7673	3.1091	2.5573	2.5087	3.0692
H16	5.2223	2.1734	2.7828	2.1644	1.0973	4.2171	2.5212	6.2049	5.1260	5.4231	3.0815	2.5221	4.7419	4.4003	1.7673		2.5573	3.1091	3.0692	2.5087
H17	2.7733	4.2166	1.0988	2.1670	2.7864	2.1676	4.9034	3.7799	2.5687	3.1203	4.7590	4.4170	3.0692	2.5087	3.1091	2.5573		1.7692	3.0716	2.5109
H18	2.7733	4.2166	1.0988	2.1670	2.7864	2.1676	4.9034	3.7799	3.1203	2.5687	4.4170	4.7590	2.5087	3.0692	2.5573	3.1091	1.7692		2.5109	3.0716
H19	4.2166	2.7733	2.1670	1.0988	2.1676	2.7864	3.7799	4.9034	4.7590	4.4170	2.5687	3.1203	2.5573	3.1091	2.5087	3.0692	3.0716	2.5109		1.7692
H20	4.2166	2.7733	2.1670	1.0988	2.1676	2.7864	3.7799	4.9034	4.4170	4.7590	3.1203	2.5687	3.1091	2.5573	3.0692	2.5087	2.5109	3.0716	1.7692

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	111.702	C1	C6	H13	109.784
C1	C6	H14	109.784	C2	C5	C4	111.702
C2	C5	H15	109.784	C2	C5	H16	109.784
C3	C4	C5	112.425	C3	C4	H19	109.265
C3	C4	H20	109.265	C3	C6	H13	109.096
C3	C6	H14	109.096	C4	C3	C6	112.425
C4	C3	H17	109.265	C4	C3	H18	109.265
C4	C5	H15	109.096	C4	C5	H16	109.096
C5	C2	H7	111.359	C5	C2	H11	110.252
C5	C2	H12	110.252	C5	C4	H19	109.257
C5	C4	H20	109.257	C6	C1	H8	111.359
C6	C1	H9	110.252	C6	C1	H10	110.252
C6	C3	H17	109.257	C6	C3	H18	109.257
H7	C2	H11	108.384	H7	C2	H12	108.384
H8	C1	H9	108.384	H8	C1	H10	108.384
H9	C1	H10	108.120	H11	C2	H12	108.120
H13	C6	H14	107.270	H15	C5	H16	107.270
H17	C3	H18	107.233	H19	C4	H20	107.233

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.568
2	C	-0.568
3	C	-0.375
4	C	-0.375
5	C	-0.404
6	C	-0.404
7	H	0.194
8	H	0.194
9	H	0.192
10	H	0.192
11	H	0.192
12	H	0.192
13	H	0.195
14	H	0.195
15	H	0.195
16	H	0.195
17	H	0.190
18	H	0.190
19	H	0.190
20	H	0.190

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	-41.833	-0.003	0.000
y	-0.003	-42.416	0.000
z	0.000	0.000	-41.157

Traceless
	x	y	z
x	-0.046	-0.003	0.000
y	-0.003	-0.921	0.000
z	0.000	0.000	0.967

Polar
3z²-r²	1.934
x²-y²	0.583
xy	-0.003
xz	0.000
yz	0.000

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

	x	y	z
x	8.934	1.115	0.000
y	1.115	10.190	0.000
z	0.000	0.000	8.143

<r²> (average value of r²) Å²

<r²>	318.808
(<r²>)^1/2	17.855

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)