CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-237.018041
Energy at 298.15K	-237.032909
HF Energy	-237.018041
Nuclear repulsion energy	243.587543

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3040	2998	0.00
2	A_g	2971	2929	0.00
3	A_g	2959	2918	0.00
4	A_g	2945	2903	0.00
5	A_g	1480	1460	0.00
6	A_g	1464	1443	0.00
7	A_g	1456	1436	0.00
8	A_g	1385	1365	0.00
9	A_g	1367	1348	0.00
10	A_g	1316	1297	0.00
11	A_g	1137	1121	0.00
12	A_g	1053	1038	0.00
13	A_g	992	978	0.00
14	A_g	889	877	0.00
15	A_g	361	356	0.00
16	A_g	291	287	0.00
17	A_u	3035	2993	155.44
18	A_u	3005	2962	74.91
19	A_u	2975	2933	0.02
20	A_u	1472	1452	12.09
21	A_u	1313	1295	0.81
22	A_u	1232	1214	0.01
23	A_u	1001	987	0.33
24	A_u	794	783	1.14
25	A_u	718	708	4.67
26	A_u	245	242	0.00
27	A_u	90	89	0.00
28	A_u	62	61	0.02
29	B_g	3034	2992	0.00
30	B_g	2991	2949	0.00
31	B_g	2964	2922	0.00
32	B_g	1472	1452	0.00
33	B_g	1312	1293	0.00
34	B_g	1285	1267	0.00
35	B_g	1183	1167	0.00
36	B_g	893	881	0.00
37	B_g	733	723	0.00
38	B_g	234	231	0.00
39	B_g	138	136	0.00
40	B_u	3040	2998	98.83
41	B_u	2971	2929	127.37
42	B_u	2964	2922	98.26
43	B_u	2948	2907	5.16
44	B_u	1487	1466	7.37
45	B_u	1472	1451	1.58
46	B_u	1457	1436	0.30
47	B_u	1381	1362	3.06
48	B_u	1359	1340	2.72
49	B_u	1253	1235	3.57
50	B_u	1057	1042	4.07
51	B_u	1031	1017	0.10
52	B_u	871	859	2.82
53	B_u	459	453	0.07
54	B_u	128	126	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40580.8 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 40012.7 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 B97D3/cc-pVTZ

A	B	C
0.48685	0.03771	0.03642

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.415	2.896	0.000
C2	-1.415	-2.896	0.000
C3	0.007	0.765	0.000
C4	-0.007	-0.765	0.000
C5	-1.415	-1.366	0.000
C6	1.415	1.366	0.000
H7	-2.433	-3.300	0.000
H8	2.433	3.300	0.000
H9	0.899	3.289	0.884
H10	0.899	3.289	-0.884
H11	-0.899	-3.289	-0.884
H12	-0.899	-3.289	0.884
H13	1.964	0.997	-0.877
H14	1.964	0.997	0.877
H15	-1.964	-0.997	-0.877
H16	-1.964	-0.997	0.877
H17	-0.544	1.133	0.878
H18	-0.544	1.133	-0.878
H19	0.544	-1.133	-0.878
H20	0.544	-1.133	0.878

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		6.4465	2.5542	3.9275	5.1159	1.5303	7.2936	1.0952	1.0963	1.0963	6.6624	6.6624	2.1625	2.1625	5.2290	5.2290	2.7776	2.7776	4.2147	4.2147
C2	6.4465		3.9275	2.5542	1.5303	5.1159	1.0952	7.2936	6.6624	6.6624	1.0963	1.0963	5.2290	5.2290	2.1625	2.1625	4.2147	4.2147	2.7776	2.7776
C3	2.5542	3.9275		1.5303	2.5617	1.5311	4.7409	3.5088	2.8189	2.8189	4.2468	4.2468	2.1571	2.1571	2.7853	2.7853	1.0994	1.0994	2.1591	2.1591
C4	3.9275	2.5542	1.5303		1.5311	2.5617	3.5088	4.7409	4.2468	4.2468	2.8189	2.8189	2.7853	2.7853	2.1571	2.1571	2.1591	2.1591	1.0994	1.0994
C5	5.1159	1.5303	2.5617	1.5311		3.9334	2.1856	6.0478	5.2727	5.2727	2.1784	2.1784	4.2153	4.2153	1.0984	1.0984	2.7882	2.7882	2.1590	2.1590
C6	1.5303	5.1159	1.5311	2.5617	3.9334		6.0478	2.1856	2.1784	2.1784	5.2727	5.2727	1.0984	1.0984	4.2153	4.2153	2.1590	2.1590	2.7882	2.7882
H7	7.2936	1.0952	4.7409	3.5088	2.1856	6.0478		8.1997	7.4360	7.4360	1.7704	1.7704	6.2100	6.2100	2.5085	2.5085	4.8981	4.8981	3.7849	3.7849
H8	1.0952	7.2936	3.5088	4.7409	6.0478	2.1856	8.1997		1.7704	1.7704	7.4360	7.4360	2.5085	2.5085	6.2100	6.2100	3.7849	3.7849	4.8981	4.8981
H9	1.0963	6.6624	2.8189	4.2468	5.2727	2.1784	7.4360	1.7704		1.7680	7.0443	6.8188	3.0801	2.5267	5.4467	5.1540	2.5939	3.1356	4.7731	4.4361
H10	1.0963	6.6624	2.8189	4.2468	5.2727	2.1784	7.4360	1.7704	1.7680		6.8188	7.0443	2.5267	3.0801	5.1540	5.4467	3.1356	2.5939	4.4361	4.7731
H11	6.6624	1.0963	4.2468	2.8189	2.1784	5.2727	1.7704	7.4360	7.0443	6.8188		1.7680	5.1540	5.4467	2.5267	3.0801	4.7731	4.4361	2.5939	3.1356
H12	6.6624	1.0963	4.2468	2.8189	2.1784	5.2727	1.7704	7.4360	6.8188	7.0443	1.7680		5.4467	5.1540	3.0801	2.5267	4.4361	4.7731	3.1356	2.5939
H13	2.1625	5.2290	2.1571	2.7853	4.2153	1.0984	6.2100	2.5085	3.0801	2.5267	5.1540	5.4467		1.7548	4.4046	4.7413	3.0635	2.5109	2.5601	3.1040
H14	2.1625	5.2290	2.1571	2.7853	4.2153	1.0984	6.2100	2.5085	2.5267	3.0801	5.4467	5.1540	1.7548		4.7413	4.4046	2.5109	3.0635	3.1040	2.5601
H15	5.2290	2.1625	2.7853	2.1571	1.0984	4.2153	2.5085	6.2100	5.4467	5.1540	2.5267	3.0801	4.4046	4.7413		1.7548	3.1040	2.5601	2.5109	3.0635
H16	5.2290	2.1625	2.7853	2.1571	1.0984	4.2153	2.5085	6.2100	5.1540	5.4467	3.0801	2.5267	4.7413	4.4046	1.7548		2.5601	3.1040	3.0635	2.5109
H17	2.7776	4.2147	1.0994	2.1591	2.7882	2.1590	4.8981	3.7849	2.5939	3.1356	4.7731	4.4361	3.0635	2.5109	3.1040	2.5601		1.7555	3.0658	2.5135
H18	2.7776	4.2147	1.0994	2.1591	2.7882	2.1590	4.8981	3.7849	3.1356	2.5939	4.4361	4.7731	2.5109	3.0635	2.5601	3.1040	1.7555		2.5135	3.0658
H19	4.2147	2.7776	2.1591	1.0994	2.1590	2.7882	3.7849	4.8981	4.7731	4.4361	2.5939	3.1356	2.5601	3.1040	2.5109	3.0635	3.0658	2.5135		1.7555
H20	4.2147	2.7776	2.1591	1.0994	2.1590	2.7882	3.7849	4.8981	4.4361	4.7731	3.1356	2.5939	3.1040	2.5601	3.0635	2.5109	2.5135	3.0658	1.7555

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.232	C1	C6	H13	109.581
C1	C6	H14	109.581	C2	C5	C4	113.232
C2	C5	H15	109.581	C2	C5	H16	109.581
C3	C4	C5	113.761	C3	C4	H19	109.235
C3	C4	H20	109.235	C3	C6	H13	109.090
C3	C6	H14	109.090	C4	C3	C6	113.761
C4	C3	H17	109.235	C4	C3	H18	109.235
C4	C5	H15	109.090	C4	C5	H16	109.090
C5	C2	H7	111.740	C5	C2	H11	110.966
C5	C2	H12	110.966	C5	C4	H19	109.186
C5	C4	H20	109.186	C6	C1	H8	111.740
C6	C1	H9	110.966	C6	C1	H10	110.966
C6	C3	H17	109.186	C6	C3	H18	109.186
H7	C2	H11	107.750	H7	C2	H12	107.750
H8	C1	H9	107.750	H8	C1	H10	107.750
H9	C1	H10	107.487	H11	C2	H12	107.487
H13	C6	H14	106.011	H15	C5	H16	106.011
H17	C3	H18	105.942	H19	C4	H20	105.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.268
2	C	-0.268
3	C	-0.104
4	C	-0.104
5	C	-0.115
6	C	-0.115
7	H	0.082
8	H	0.082
9	H	0.077
10	H	0.077
11	H	0.077
12	H	0.077
13	H	0.066
14	H	0.066
15	H	0.066
16	H	0.066
17	H	0.060
18	H	0.060
19	H	0.060
20	H	0.060

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	-42.249	-0.120	0.000
y	-0.120	-43.537	0.000
z	0.000	0.000	-41.193

Traceless
	x	y	z
x	0.116	-0.120	0.000
y	-0.120	-1.816	0.000
z	0.000	0.000	1.700

Polar
3z²-r²	3.399
x²-y²	1.288
xy	-0.120
xz	0.000
yz	0.000

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

	x	y	z
x	11.336	1.470	0.000
y	1.470	13.295	0.000
z	0.000	0.000	9.929

<r²> (average value of r²) Å²

<r²>	319.667
(<r²>)^1/2	17.879

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)