CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-236.789565
Energy at 298.15K	-236.804404
Nuclear repulsion energy	242.823030

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3035	3008	0.00
2	A_g	2961	2934	0.00
3	A_g	2948	2921	0.00
4	A_g	2929	2902	0.00
5	A_g	1459	1446	0.00
6	A_g	1442	1429	0.00
7	A_g	1434	1421	0.00
8	A_g	1361	1349	0.00
9	A_g	1349	1337	0.00
10	A_g	1289	1277	0.00
11	A_g	1126	1116	0.00
12	A_g	1058	1049	0.00
13	A_g	1002	992	0.00
14	A_g	881	873	0.00
15	A_g	357	354	0.00
16	A_g	285	283	0.00
17	A_u	3029	3002	120.78
18	A_u	2993	2966	78.88
19	A_u	2965	2938	0.77
20	A_u	1451	1438	16.44
21	A_u	1292	1280	0.90
22	A_u	1210	1199	0.00
23	A_u	984	975	0.57
24	A_u	782	775	1.58
25	A_u	713	706	5.45
26	A_u	247	245	0.00
27	A_u	99	98	0.00
28	A_u	69	68	0.01
29	B_g	3029	3001	0.00
30	B_g	2982	2955	0.00
31	B_g	2951	2924	0.00
32	B_g	1451	1438	0.00
33	B_g	1289	1277	0.00
34	B_g	1265	1253	0.00
35	B_g	1162	1152	0.00
36	B_g	879	871	0.00
37	B_g	725	718	0.00
38	B_g	236	234	0.00
39	B_g	143	142	0.00
40	B_u	3035	3008	80.62
41	B_u	2961	2934	93.46
42	B_u	2951	2924	95.72
43	B_u	2934	2907	13.76
44	B_u	1464	1451	11.88
45	B_u	1450	1437	2.09
46	B_u	1434	1421	0.41
47	B_u	1359	1347	7.28
48	B_u	1336	1324	1.59
49	B_u	1226	1214	1.33
50	B_u	1054	1044	4.52
51	B_u	1031	1022	2.02
52	B_u	873	865	4.03
53	B_u	450	446	0.07
54	B_u	127	126	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40272.6 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 39906.1 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 PBEPBE/6-311G**

A	B	C
0.48392	0.03751	0.03623

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.417	2.904	0.000
C2	-1.417	-2.904	0.000
C3	0.007	0.767	0.000
C4	-0.007	-0.767	0.000
C5	-1.417	-1.372	0.000
C6	1.417	1.372	0.000
H7	-2.440	-3.310	0.000
H8	2.440	3.310	0.000
H9	0.899	3.301	0.889
H10	0.899	3.301	-0.889
H11	-0.899	-3.301	-0.889
H12	-0.899	-3.301	0.889
H13	1.970	1.002	-0.882
H14	1.970	1.002	0.882
H15	-1.970	-1.002	-0.882
H16	-1.970	-1.002	0.882
H17	-0.547	1.137	0.883
H18	-0.547	1.137	-0.883
H19	0.547	-1.137	-0.883
H20	0.547	-1.137	0.883

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		6.4618	2.5602	3.9369	5.1291	1.5320	7.3135	1.1011	1.1023	1.1023	6.6825	6.6825	2.1683	2.1683	5.2440	5.2440	2.7854	2.7854	4.2265	4.2265
C2	6.4618		3.9369	2.5602	1.5320	5.1291	1.1011	7.3135	6.6825	6.6825	1.1023	1.1023	5.2440	5.2440	2.1683	2.1683	4.2265	4.2265	2.7854	2.7854
C3	2.5602	3.9369		1.5334	2.5689	1.5340	4.7549	3.5198	2.8302	2.8302	4.2613	4.2613	2.1647	2.1647	2.7951	2.7951	1.1064	1.1064	2.1670	2.1670
C4	3.9369	2.5602	1.5334		1.5340	2.5689	3.5198	4.7549	4.2613	4.2613	2.8302	2.8302	2.7951	2.7951	2.1647	2.1647	2.1670	2.1670	1.1064	1.1064
C5	5.1291	1.5320	2.5689	1.5340		3.9438	2.1920	6.0658	5.2906	5.2906	2.1863	2.1863	4.2284	4.2284	1.1049	1.1049	2.7981	2.7981	2.1661	2.1661
C6	1.5320	5.1291	1.5340	2.5689	3.9438		6.0658	2.1920	2.1863	2.1863	5.2906	5.2906	1.1049	1.1049	4.2284	4.2284	2.1661	2.1661	2.7981	2.7981
H7	7.3135	1.1011	4.7549	3.5198	2.1920	6.0658		8.2246	7.4601	7.4601	1.7784	1.7784	6.2304	6.2304	2.5156	2.5156	4.9132	4.9132	3.7983	3.7983
H8	1.1011	7.3135	3.5198	4.7549	6.0658	2.1920	8.2246		1.7784	1.7784	7.4601	7.4601	2.5156	2.5156	6.2304	6.2304	3.7983	3.7983	4.9132	4.9132
H9	1.1023	6.6825	2.8302	4.2613	5.2906	2.1863	7.4601	1.7784		1.7771	7.0701	6.8431	3.0932	2.5365	5.4665	5.1719	2.6033	3.1489	4.7917	4.4522
H10	1.1023	6.6825	2.8302	4.2613	5.2906	2.1863	7.4601	1.7784	1.7771		6.8431	7.0701	2.5365	3.0932	5.1719	5.4665	3.1489	2.6033	4.4522	4.7917
H11	6.6825	1.1023	4.2613	2.8302	2.1863	5.2906	1.7784	7.4601	7.0701	6.8431		1.7771	5.1719	5.4665	2.5365	3.0932	4.7917	4.4522	2.6033	3.1489
H12	6.6825	1.1023	4.2613	2.8302	2.1863	5.2906	1.7784	7.4601	6.8431	7.0701	1.7771		5.4665	5.1719	3.0932	2.5365	4.4522	4.7917	3.1489	2.6033
H13	2.1683	5.2440	2.1647	2.7951	4.2284	1.1049	6.2304	2.5156	3.0932	2.5365	5.1719	5.4665		1.7636	4.4200	4.7588	3.0773	2.5210	2.5686	3.1164
H14	2.1683	5.2440	2.1647	2.7951	4.2284	1.1049	6.2304	2.5156	2.5365	3.0932	5.4665	5.1719	1.7636		4.7588	4.4200	2.5210	3.0773	3.1164	2.5686
H15	5.2440	2.1683	2.7951	2.1647	1.1049	4.2284	2.5156	6.2304	5.4665	5.1719	2.5365	3.0932	4.4200	4.7588		1.7636	3.1164	2.5686	2.5210	3.0773
H16	5.2440	2.1683	2.7951	2.1647	1.1049	4.2284	2.5156	6.2304	5.1719	5.4665	3.0932	2.5365	4.7588	4.4200	1.7636		2.5686	3.1164	3.0773	2.5210
H17	2.7854	4.2265	1.1064	2.1670	2.7981	2.1661	4.9132	3.7983	2.6033	3.1489	4.7917	4.4522	3.0773	2.5210	3.1164	2.5686		1.7659	3.0803	2.5238
H18	2.7854	4.2265	1.1064	2.1670	2.7981	2.1661	4.9132	3.7983	3.1489	2.6033	4.4522	4.7917	2.5210	3.0773	2.5686	3.1164	1.7659		2.5238	3.0803
H19	4.2265	2.7854	2.1670	1.1064	2.1661	2.7981	3.7983	4.9132	4.7917	4.4522	2.6033	3.1489	2.5686	3.1164	2.5210	3.0773	3.0803	2.5238		1.7659
H20	4.2265	2.7854	2.1670	1.1064	2.1661	2.7981	3.7983	4.9132	4.4522	4.7917	3.1489	2.6033	3.1164	2.5686	3.0773	2.5210	2.5238	3.0803	1.7659

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.235	C1	C6	H13	109.569
C1	C6	H14	109.569	C2	C5	C4	113.235
C2	C5	H15	109.569	C2	C5	H16	109.569
C3	C4	C5	113.754	C3	C4	H19	109.278
C3	C4	H20	109.278	C3	C6	H13	109.153
C3	C6	H14	109.153	C4	C3	C6	113.754
C4	C3	H17	109.278	C4	C3	H18	109.278
C4	C5	H15	109.153	C4	C5	H16	109.153
C5	C2	H7	111.668	C5	C2	H11	111.134
C5	C2	H12	111.134	C5	C4	H19	109.171
C5	C4	H20	109.171	C6	C1	H8	111.668
C6	C1	H9	111.134	C6	C1	H10	111.134
C6	C3	H17	109.171	C6	C3	H18	109.171
H7	C2	H11	107.635	H7	C2	H12	107.635
H8	C1	H9	107.635	H8	C1	H10	107.635
H9	C1	H10	107.434	H11	C2	H12	107.434
H13	C6	H14	105.898	H15	C5	H16	105.898
H17	C3	H18	105.890	H19	C4	H20	105.890

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.332
2	C	-0.332
3	C	-0.233
4	C	-0.233
5	C	-0.261
6	C	-0.261
7	H	0.119
8	H	0.119
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117
13	H	0.120
14	H	0.120
15	H	0.120
16	H	0.120
17	H	0.116
18	H	0.116
19	H	0.116
20	H	0.116

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	-42.356	0.019	0.000
y	0.019	-43.378	0.000
z	0.000	0.000	-41.525

Traceless
	x	y	z
x	0.095	0.019	0.000
y	0.019	-1.437	0.000
z	0.000	0.000	1.342

Polar
3z²-r²	2.684
x²-y²	1.021
xy	0.019
xz	0.000
yz	0.000

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

	x	y	z
x	10.931	1.389	0.000
y	1.389	12.712	0.000
z	0.000	0.000	9.630

<r²> (average value of r²) Å²

<r²>	321.419
(<r²>)^1/2	17.928

All results from a given calculation for C₆H₁₄ (Hexane)

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

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)