CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-235.725967
Energy at 298.15K	-235.741071
Nuclear repulsion energy	243.056340

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3123	2996	0.00
2	A_g	3049	2925	0.00
3	A_g	3047	2924	0.00
4	A_g	3032	2909	0.00
5	A_g	1564	1501	0.00
6	A_g	1545	1483	0.00
7	A_g	1536	1474	0.00
8	A_g	1454	1395	0.00
9	A_g	1397	1340	0.00
10	A_g	1370	1314	0.00
11	A_g	1176	1128	0.00
12	A_g	1073	1030	0.00
13	A_g	1007	966	0.00
14	A_g	923	886	0.00
15	A_g	369	354	0.00
16	A_g	300	288	0.00
17	A_u	3126	2999	125.88
18	A_u	3101	2975	23.26
19	A_u	3071	2946	0.06
20	A_u	1561	1498	19.78
21	A_u	1374	1318	0.69
22	A_u	1289	1236	0.18
23	A_u	1059	1016	1.46
24	A_u	832	799	3.14
25	A_u	746	716	9.97
26	A_u	257	247	0.00
27	A_u	105	100	0.00
28	A_u	73	70	0.00
29	B_g	3124	2997	0.00
30	B_g	3087	2961	0.00
31	B_g	3059	2934	0.00
32	B_g	1561	1498	0.00
33	B_g	1368	1313	0.00
34	B_g	1346	1292	0.00
35	B_g	1230	1180	0.00
36	B_g	942	903	0.00
37	B_g	764	733	0.00
38	B_g	246	236	0.00
39	B_g	149	143	0.00
40	B_u	3123	2996	67.76
41	B_u	3052	2928	107.03
42	B_u	3048	2924	33.34
43	B_u	3036	2913	4.10
44	B_u	1566	1502	17.01
45	B_u	1554	1490	3.80
46	B_u	1536	1474	0.24
47	B_u	1453	1394	13.90
48	B_u	1400	1343	2.74
49	B_u	1311	1258	0.37
50	B_u	1099	1054	17.98
51	B_u	1052	1010	0.61
52	B_u	895	858	4.69
53	B_u	473	454	0.19
54	B_u	135	129	0.05

Unscaled Zero Point Vibrational Energy (zpe) 42081.5 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 40373.0 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 B3PW91/3-21G*

A	B	C
0.47849	0.03771	0.03639

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.405	2.903	0.000
C2	-1.405	-2.903	0.000
C3	0.000	0.770	0.000
C4	0.000	-0.770	0.000
C5	-1.421	-1.363	0.000
C6	1.421	1.363	0.000
H7	-2.422	-3.311	0.000
H8	2.422	3.311	0.000
H9	0.883	3.280	0.888
H10	0.883	3.280	-0.888
H11	-0.883	-3.280	-0.888
H12	-0.883	-3.280	0.888
H13	1.963	1.000	-0.885
H14	1.963	1.000	0.885
H15	-1.963	-1.000	-0.885
H16	-1.963	-1.000	0.885
H17	-0.543	1.133	0.885
H18	-0.543	1.133	-0.885
H19	0.543	-1.133	-0.885
H20	0.543	-1.133	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		6.4495	2.5539	3.9320	5.1173	1.5395	7.2980	1.0966	1.0972	1.0972	6.6523	6.6523	2.1714	2.1714	5.2301	5.2301	2.7765	2.7765	4.2205	4.2205
C2	6.4495		3.9320	2.5539	1.5395	5.1173	1.0966	7.2980	6.6523	6.6523	1.0972	1.0972	5.2301	5.2301	2.1714	2.1714	4.2205	4.2205	2.7765	2.7765
C3	2.5539	3.9320		1.5396	2.5634	1.5403	4.7459	3.5109	2.8056	2.8056	4.2394	4.2394	2.1653	2.1653	2.7870	2.7870	1.1002	1.1002	2.1677	2.1677
C4	3.9320	2.5539	1.5396		1.5403	2.5634	3.5109	4.7459	4.2394	4.2394	2.8056	2.8056	2.7870	2.7870	2.1653	2.1653	2.1677	2.1677	1.1002	1.1002
C5	5.1173	1.5395	2.5634	1.5403		3.9390	2.1900	6.0520	5.2595	5.2595	2.1803	2.1803	4.2215	4.2215	1.0990	1.0990	2.7905	2.7905	2.1668	2.1668
C6	1.5395	5.1173	1.5403	2.5634	3.9390		6.0520	2.1900	2.1803	2.1803	5.2595	5.2595	1.0990	1.0990	4.2215	4.2215	2.1668	2.1668	2.7905	2.7905
H7	7.2980	1.0966	4.7459	3.5109	2.1900	6.0520		8.2054	7.4272	7.4272	1.7777	1.7777	6.2128	6.2128	2.5171	2.5171	4.9058	4.9058	3.7844	3.7844
H8	1.0966	7.2980	3.5109	4.7459	6.0520	2.1900	8.2054		1.7777	1.7777	7.4272	7.4272	2.5171	2.5171	6.2128	6.2128	3.7844	3.7844	4.9058	4.9058
H9	1.0972	6.6523	2.8056	4.2394	5.2595	2.1803	7.4272	1.7777		1.7764	7.0226	6.7942	3.0839	2.5234	5.4370	5.1399	2.5776	3.1288	4.7684	4.4264
H10	1.0972	6.6523	2.8056	4.2394	5.2595	2.1803	7.4272	1.7777	1.7764		6.7942	7.0226	2.5234	3.0839	5.1399	5.4370	3.1288	2.5776	4.4264	4.7684
H11	6.6523	1.0972	4.2394	2.8056	2.1803	5.2595	1.7777	7.4272	7.0226	6.7942		1.7764	5.1399	5.4370	2.5234	3.0839	4.7684	4.4264	2.5776	3.1288
H12	6.6523	1.0972	4.2394	2.8056	2.1803	5.2595	1.7777	7.4272	6.7942	7.0226	1.7764		5.4370	5.1399	3.0839	2.5234	4.4264	4.7684	3.1288	2.5776
H13	2.1714	5.2301	2.1653	2.7870	4.2215	1.0990	6.2128	2.5171	3.0839	2.5234	5.1399	5.4370		1.7690	4.4059	4.7478	3.0707	2.5093	2.5623	3.1141
H14	2.1714	5.2301	2.1653	2.7870	4.2215	1.0990	6.2128	2.5171	2.5234	3.0839	5.4370	5.1399	1.7690		4.7478	4.4059	2.5093	3.0707	3.1141	2.5623
H15	5.2301	2.1714	2.7870	2.1653	1.0990	4.2215	2.5171	6.2128	5.4370	5.1399	2.5234	3.0839	4.4059	4.7478		1.7690	3.1141	2.5623	2.5093	3.0707
H16	5.2301	2.1714	2.7870	2.1653	1.0990	4.2215	2.5171	6.2128	5.1399	5.4370	3.0839	2.5234	4.7478	4.4059	1.7690		2.5623	3.1141	3.0707	2.5093
H17	2.7765	4.2205	1.1002	2.1677	2.7905	2.1668	4.9058	3.7844	2.5776	3.1288	4.7684	4.4264	3.0707	2.5093	3.1141	2.5623		1.7707	3.0737	2.5125
H18	2.7765	4.2205	1.1002	2.1677	2.7905	2.1668	4.9058	3.7844	3.1288	2.5776	4.4264	4.7684	2.5093	3.0707	2.5623	3.1141	1.7707		2.5125	3.0737
H19	4.2205	2.7765	2.1677	1.1002	2.1668	2.7905	3.7844	4.9058	4.7684	4.4264	2.5776	3.1288	2.5623	3.1141	2.5093	3.0707	3.0737	2.5125		1.7707
H20	4.2205	2.7765	2.1677	1.1002	2.1668	2.7905	3.7844	4.9058	4.4264	4.7684	3.1288	2.5776	3.1141	2.5623	3.0707	2.5093	2.5125	3.0737	1.7707

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	112.047	C1	C6	H13	109.637
C1	C6	H14	109.637	C2	C5	C4	112.047
C2	C5	H15	109.637	C2	C5	H16	109.637
C3	C4	C5	112.669	C3	C4	H19	109.268
C3	C4	H20	109.268	C3	C6	H13	109.105
C3	C6	H14	109.105	C4	C3	C6	112.669
C4	C3	H17	109.268	C4	C3	H18	109.268
C4	C5	H15	109.105	C4	C5	H16	109.105
C5	C2	H7	111.253	C5	C2	H11	110.444
C5	C2	H12	110.444	C5	C4	H19	109.158
C5	C4	H20	109.158	C6	C1	H8	111.253
C6	C1	H9	110.444	C6	C1	H10	110.444
C6	C3	H17	109.158	C6	C3	H18	109.158
H7	C2	H11	108.253	H7	C2	H12	108.253
H8	C1	H9	108.253	H8	C1	H10	108.253
H9	C1	H10	108.092	H11	C2	H12	108.092
H13	C6	H14	107.184	H15	C5	H16	107.184
H17	C3	H18	107.168	H19	C4	H20	107.168

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.614
2	C	-0.614
3	C	-0.404
4	C	-0.404
5	C	-0.428
6	C	-0.428
7	H	0.207
8	H	0.207
9	H	0.207
10	H	0.207
11	H	0.207
12	H	0.207
13	H	0.208
14	H	0.208
15	H	0.208
16	H	0.208
17	H	0.205
18	H	0.205
19	H	0.205
20	H	0.205

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	-41.389	-0.044	0.000
y	-0.044	-41.993	0.000
z	0.000	0.000	-40.717

Traceless
	x	y	z
x	-0.034	-0.044	0.000
y	-0.044	-0.940	0.000
z	0.000	0.000	0.974

Polar
3z²-r²	1.948
x²-y²	0.604
xy	-0.044
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>	319.256
(<r²>)^1/2	17.868

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)