CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G

	hartrees
Energy at 0K	-236.947862
Energy at 298.15K	-236.962954
Nuclear repulsion energy	243.188699

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 B3PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3131	2998	0.00
2	A_g	3045	2916	0.00
3	A_g	3033	2905	0.00
4	A_g	3017	2890	0.00
5	A_g	1550	1484	0.00
6	A_g	1537	1472	0.00
7	A_g	1529	1465	0.00
8	A_g	1456	1394	0.00
9	A_g	1414	1354	0.00
10	A_g	1374	1316	0.00
11	A_g	1185	1135	0.00
12	A_g	1105	1059	0.00
13	A_g	1040	996	0.00
14	A_g	929	890	0.00
15	A_g	372	356	0.00
16	A_g	300	287	0.00
17	A_u	3128	2996	137.79
18	A_u	3092	2961	78.73
19	A_u	3059	2930	0.01
20	A_u	1543	1478	18.46
21	A_u	1357	1300	0.77
22	A_u	1282	1228	0.06
23	A_u	1045	1001	0.92
24	A_u	835	799	2.52
25	A_u	752	720	7.77
26	A_u	251	240	0.00
27	A_u	99	95	0.00
28	A_u	71	68	0.00
29	B_g	3127	2995	0.00
30	B_g	3077	2947	0.00
31	B_g	3047	2918	0.00
32	B_g	1543	1478	0.00
33	B_g	1352	1295	0.00
34	B_g	1333	1277	0.00
35	B_g	1238	1186	0.00
36	B_g	937	898	0.00
37	B_g	770	737	0.00
38	B_g	240	230	0.00
39	B_g	145	139	0.00
40	B_u	3131	2998	88.27
41	B_u	3044	2915	80.18
42	B_u	3037	2908	123.00
43	B_u	3021	2894	8.86
44	B_u	1556	1490	13.47
45	B_u	1542	1477	3.95
46	B_u	1530	1465	0.48
47	B_u	1454	1392	10.33
48	B_u	1412	1352	2.55
49	B_u	1312	1257	0.16
50	B_u	1110	1063	10.13
51	B_u	1081	1036	2.58
52	B_u	911	873	4.58
53	B_u	473	453	0.14
54	B_u	134	128	0.02

Unscaled Zero Point Vibrational Energy (zpe) 42043.3 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 40264.9 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 B3PW91/6-31G

A	B	C
0.48497	0.03759	0.03630

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

Geometric Data calculated at B3PW91/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.397	2.910	0.000
C2	-1.397	-2.910	0.000
C3	0.000	0.767	0.000
C4	0.000	-0.767	0.000
C5	-1.408	-1.378	0.000
C6	1.408	1.378	0.000
H7	-2.414	-3.319	0.000
H8	2.414	3.319	0.000
H9	0.879	3.300	0.885
H10	0.879	3.300	-0.885
H11	-0.879	-3.300	-0.885
H12	-0.879	-3.300	0.885
H13	1.960	1.014	-0.879
H14	1.960	1.014	0.879
H15	-1.960	-1.014	-0.879
H16	-1.960	-1.014	0.879
H17	-0.552	1.131	0.880
H18	-0.552	1.131	-0.880
H19	0.552	-1.131	-0.880
H20	0.552	-1.131	0.880

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		6.4563	2.5581	3.9338	5.1243	1.5321	7.3028	1.0961	1.0971	1.0971	6.6728	6.6728	2.1645	2.1645	5.2382	5.2382	2.7820	2.7820	4.2215	4.2215
C2	6.4563		3.9338	2.5581	1.5321	5.1243	1.0961	7.3028	6.6728	6.6728	1.0971	1.0971	5.2382	5.2382	2.1645	2.1645	4.2215	4.2215	2.7820	2.7820
C3	2.5581	3.9338		1.5344	2.5662	1.5350	4.7463	3.5129	2.8231	2.8231	4.2539	4.2539	2.1619	2.1619	2.7903	2.7903	1.1011	1.1011	2.1642	2.1642
C4	3.9338	2.5581	1.5344		1.5350	2.5662	3.5129	4.7463	4.2539	4.2539	2.8231	2.8231	2.7903	2.7903	2.1619	2.1619	2.1642	2.1642	1.1011	1.1011
C5	5.1243	1.5321	2.5662	1.5350		3.9406	2.1863	6.0559	5.2818	5.2818	2.1807	2.1807	4.2233	4.2233	1.0999	1.0999	2.7936	2.7936	2.1631	2.1631
C6	1.5321	5.1243	1.5350	2.5662	3.9406		6.0559	2.1863	2.1807	2.1807	5.2818	5.2818	1.0999	1.0999	4.2233	4.2233	2.1631	2.1631	2.7936	2.7936
H7	7.3028	1.0961	4.7463	3.5129	2.1863	6.0559		8.2086	7.4458	7.4458	1.7718	1.7718	6.2192	6.2192	2.5089	2.5089	4.9039	4.9039	3.7896	3.7896
H8	1.0961	7.3028	3.5129	4.7463	6.0559	2.1863	8.2086		1.7718	1.7718	7.4458	7.4458	2.5089	2.5089	6.2192	6.2192	3.7896	3.7896	4.9039	4.9039
H9	1.0971	6.6728	2.8231	4.2539	5.2818	2.1807	7.4458	1.7718		1.7707	7.0553	6.8295	3.0830	2.5280	5.4571	5.1639	2.5983	3.1415	4.7808	4.4428
H10	1.0971	6.6728	2.8231	4.2539	5.2818	2.1807	7.4458	1.7718	1.7707		6.8295	7.0553	2.5280	3.0830	5.1639	5.4571	3.1415	2.5983	4.4428	4.7808
H11	6.6728	1.0971	4.2539	2.8231	2.1807	5.2818	1.7718	7.4458	7.0553	6.8295		1.7707	5.1639	5.4571	2.5280	3.0830	4.7808	4.4428	2.5983	3.1415
H12	6.6728	1.0971	4.2539	2.8231	2.1807	5.2818	1.7718	7.4458	6.8295	7.0553	1.7707		5.4571	5.1639	3.0830	2.5280	4.4428	4.7808	3.1415	2.5983
H13	2.1645	5.2382	2.1619	2.7903	4.2233	1.0999	6.2192	2.5089	3.0830	2.5280	5.1639	5.4571		1.7588	4.4126	4.7502	3.0690	2.5144	2.5656	3.1111
H14	2.1645	5.2382	2.1619	2.7903	4.2233	1.0999	6.2192	2.5089	2.5280	3.0830	5.4571	5.1639	1.7588		4.7502	4.4126	2.5144	3.0690	3.1111	2.5656
H15	5.2382	2.1645	2.7903	2.1619	1.0999	4.2233	2.5089	6.2192	5.4571	5.1639	2.5280	3.0830	4.4126	4.7502		1.7588	3.1111	2.5656	2.5144	3.0690
H16	5.2382	2.1645	2.7903	2.1619	1.0999	4.2233	2.5089	6.2192	5.1639	5.4571	3.0830	2.5280	4.7502	4.4126	1.7588		2.5656	3.1111	3.0690	2.5144
H17	2.7820	4.2215	1.1011	2.1642	2.7936	2.1631	4.9039	3.7896	2.5983	3.1415	4.7808	4.4428	3.0690	2.5144	3.1111	2.5656		1.7607	3.0721	2.5175
H18	2.7820	4.2215	1.1011	2.1642	2.7936	2.1631	4.9039	3.7896	3.1415	2.5983	4.4428	4.7808	2.5144	3.0690	2.5656	3.1111	1.7607		2.5175	3.0721
H19	4.2215	2.7820	2.1642	1.1011	2.1631	2.7936	3.7896	4.9039	4.7808	4.4428	2.5983	3.1415	2.5656	3.1111	2.5144	3.0690	3.0721	2.5175		1.7607
H20	4.2215	2.7820	2.1642	1.1011	2.1631	2.7936	3.7896	4.9039	4.4428	4.7808	3.1415	2.5983	3.1111	2.5656	3.0690	2.5144	2.5175	3.0721	1.7607

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.038	C1	C6	H13	109.550
C1	C6	H14	109.550	C2	C5	C4	113.038
C2	C5	H15	109.550	C2	C5	H16	109.550
C3	C4	C5	113.451	C3	C4	H19	109.302
C3	C4	H20	109.302	C3	C6	H13	109.153
C3	C6	H14	109.153	C4	C3	C6	113.451
C4	C3	H17	109.302	C4	C3	H18	109.302
C4	C5	H15	109.153	C4	C5	H16	109.153
C5	C2	H7	111.505	C5	C2	H11	111.000
C5	C2	H12	111.000	C5	C4	H19	109.178
C5	C4	H20	109.178	C6	C1	H8	111.505
C6	C1	H9	111.000	C6	C1	H10	111.000
C6	C3	H17	109.178	C6	C3	H18	109.178
H7	C2	H11	107.776	H7	C2	H12	107.776
H8	C1	H9	107.776	H8	C1	H10	107.776
H9	C1	H10	107.611	H11	C2	H12	107.611
H13	C6	H14	106.164	H15	C5	H16	106.164
H17	C3	H18	106.172	H19	C4	H20	106.172

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.477
2	C	-0.477
3	C	-0.288
4	C	-0.288
5	C	-0.299
6	C	-0.299
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156
13	H	0.151
14	H	0.151
15	H	0.151
16	H	0.151
17	H	0.147
18	H	0.147
19	H	0.147
20	H	0.147

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	-41.360	-0.009	0.000
y	-0.009	-42.023	0.000
z	0.000	0.000	-40.728

Traceless
	x	y	z
x	0.016	-0.009	0.000
y	-0.009	-0.980	0.000
z	0.000	0.000	0.964

Polar
3z²-r²	1.928
x²-y²	0.664
xy	-0.009
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>	320.007
(<r²>)^1/2	17.889

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B3PW91/6-31G

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: B3PW91/6-31G

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)