CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-236.857352
Energy at 298.15K	-236.872279
Nuclear repulsion energy	240.617314

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3030	3007	0.00
2	A_g	2958	2935	0.00
3	A_g	2941	2919	0.00
4	A_g	2925	2902	0.00
5	A_g	1517	1505	0.00
6	A_g	1502	1490	0.00
7	A_g	1494	1482	0.00
8	A_g	1419	1408	0.00
9	A_g	1367	1356	0.00
10	A_g	1339	1329	0.00
11	A_g	1141	1132	0.00
12	A_g	1042	1034	0.00
13	A_g	981	973	0.00
14	A_g	895	888	0.00
15	A_g	358	355	0.00
16	A_g	292	289	0.00
17	A_u	3028	3005	169.28
18	A_u	2991	2969	84.93
19	A_u	2958	2935	0.02
20	A_u	1508	1497	12.58
21	A_u	1320	1310	0.60
22	A_u	1249	1240	0.03
23	A_u	1018	1010	0.68
24	A_u	815	809	1.88
25	A_u	738	732	5.84
26	A_u	248	246	0.00
27	A_u	101	100	0.00
28	A_u	71	70	0.00
29	B_g	3027	3004	0.00
30	B_g	2976	2953	0.00
31	B_g	2946	2923	0.00
32	B_g	1508	1497	0.00
33	B_g	1317	1307	0.00
34	B_g	1297	1288	0.00
35	B_g	1206	1197	0.00
36	B_g	913	906	0.00
37	B_g	754	748	0.00
38	B_g	238	236	0.00
39	B_g	144	143	0.00
40	B_u	3030	3007	107.22
41	B_u	2957	2935	91.87
42	B_u	2945	2923	126.52
43	B_u	2928	2906	10.22
44	B_u	1524	1512	5.13
45	B_u	1508	1497	2.92
46	B_u	1495	1484	0.59
47	B_u	1417	1407	2.66
48	B_u	1369	1359	3.85
49	B_u	1281	1271	3.63
50	B_u	1068	1060	8.48
51	B_u	1026	1018	0.15
52	B_u	867	860	2.73
53	B_u	460	456	0.14
54	B_u	131	130	0.03

Unscaled Zero Point Vibrational Energy (zpe) 40787.2 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 40477.2 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 BLYP/6-31G

A	B	C
0.47674	0.03670	0.03544

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.413	2.946	0.000
C2	-1.413	-2.946	0.000
C3	0.000	0.776	0.000
C4	0.000	-0.776	0.000
C5	-1.424	-1.396	0.000
C6	1.424	1.396	0.000
H7	-2.438	-3.356	0.000
H8	2.438	3.356	0.000
H9	0.892	3.339	0.892
H10	0.892	3.339	-0.892
H11	-0.892	-3.339	-0.892
H12	-0.892	-3.339	0.892
H13	1.980	1.031	-0.886
H14	1.980	1.031	0.886
H15	-1.980	-1.031	-0.886
H16	-1.980	-1.031	0.886
H17	-0.556	1.142	0.887
H18	-0.556	1.142	-0.887
H19	0.556	-1.142	-0.887
H20	0.556	-1.142	0.887

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		6.5354	2.5897	3.9817	5.1873	1.5498	7.3863	1.1040	1.1051	1.1051	6.7542	6.7542	2.1847	2.1847	5.3024	5.3024	2.8141	2.8141	4.2705	4.2705
C2	6.5354		3.9817	2.5897	1.5498	5.1873	1.1040	7.3863	6.7542	6.7542	1.1051	1.1051	5.3024	5.3024	2.1847	2.1847	4.2705	4.2705	2.8141	2.8141
C3	2.5897	3.9817		1.5523	2.5975	1.5530	4.7982	3.5500	2.8568	2.8568	4.3044	4.3044	2.1836	2.1836	2.8230	2.8230	1.1090	1.1090	2.1854	2.1854
C4	3.9817	2.5897	1.5523		1.5530	2.5975	3.5500	4.7982	4.3044	4.3044	2.8568	2.8568	2.8230	2.8230	2.1836	2.1836	2.1854	2.1854	1.1090	1.1090
C5	5.1873	1.5498	2.5975	1.5530		3.9885	2.2069	6.1241	5.3467	5.3467	2.2027	2.2027	4.2731	4.2731	1.1077	1.1077	2.8257	2.8257	2.1841	2.1841
C6	1.5498	5.1873	1.5530	2.5975	3.9885		6.1241	2.2069	2.2027	2.2027	5.3467	5.3467	1.1077	1.1077	4.2731	4.2731	2.1841	2.1841	2.8257	2.8257
H7	7.3863	1.1040	4.7982	3.5500	2.2069	6.1241		8.2971	7.5313	7.5313	1.7848	1.7848	6.2890	6.2890	2.5302	2.5302	4.9565	4.9565	3.8281	3.8281
H8	1.1040	7.3863	3.5500	4.7982	6.1241	2.2069	8.2971		1.7848	1.7848	7.5313	7.5313	2.5302	2.5302	6.2890	6.2890	3.8281	3.8281	4.9565	4.9565
H9	1.1051	6.7542	2.8568	4.3044	5.3467	2.2027	7.5313	1.7848		1.7838	7.1393	6.9128	3.1096	2.5513	5.5234	5.2295	2.6315	3.1764	4.8333	4.4940
H10	1.1051	6.7542	2.8568	4.3044	5.3467	2.2027	7.5313	1.7848	1.7838		6.9128	7.1393	2.5513	3.1096	5.2295	5.5234	3.1764	2.6315	4.4940	4.8333
H11	6.7542	1.1051	4.3044	2.8568	2.2027	5.3467	1.7848	7.5313	7.1393	6.9128		1.7838	5.2295	5.5234	2.5513	3.1096	4.8333	4.4940	2.6315	3.1764
H12	6.7542	1.1051	4.3044	2.8568	2.2027	5.3467	1.7848	7.5313	6.9128	7.1393	1.7838		5.5234	5.2295	3.1096	2.5513	4.4940	4.8333	3.1764	2.6315
H13	2.1847	5.3024	2.1836	2.8230	4.2731	1.1077	6.2890	2.5302	3.1096	2.5513	5.2295	5.5234		1.7715	4.4640	4.8026	3.0957	2.5378	2.5981	3.1453
H14	2.1847	5.3024	2.1836	2.8230	4.2731	1.1077	6.2890	2.5302	2.5513	3.1096	5.5234	5.2295	1.7715		4.8026	4.4640	2.5378	3.0957	3.1453	2.5981
H15	5.3024	2.1847	2.8230	2.1836	1.1077	4.2731	2.5302	6.2890	5.5234	5.2295	2.5513	3.1096	4.4640	4.8026		1.7715	3.1453	2.5981	2.5378	3.0957
H16	5.3024	2.1847	2.8230	2.1836	1.1077	4.2731	2.5302	6.2890	5.2295	5.5234	3.1096	2.5513	4.8026	4.4640	1.7715		2.5981	3.1453	3.0957	2.5378
H17	2.8141	4.2705	1.1090	2.1854	2.8257	2.1841	4.9565	3.8281	2.6315	3.1764	4.8333	4.4940	3.0957	2.5378	3.1453	2.5981		1.7741	3.0986	2.5405
H18	2.8141	4.2705	1.1090	2.1854	2.8257	2.1841	4.9565	3.8281	3.1764	2.6315	4.4940	4.8333	2.5378	3.0957	2.5981	3.1453	1.7741		2.5405	3.0986
H19	4.2705	2.8141	2.1854	1.1090	2.1841	2.8257	3.8281	4.9565	4.8333	4.4940	2.6315	3.1764	2.5981	3.1453	2.5378	3.0957	3.0986	2.5405		1.7741
H20	4.2705	2.8141	2.1854	1.1090	2.1841	2.8257	3.8281	4.9565	4.4940	4.8333	3.1764	2.6315	3.1453	2.5981	3.0957	2.5378	2.5405	3.0986	1.7741

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.157	C1	C6	H13	109.465
C1	C6	H14	109.465	C2	C5	C4	113.157
C2	C5	H15	109.465	C2	C5	H16	109.465
C3	C4	C5	113.542	C3	C4	H19	109.273
C3	C4	H20	109.273	C3	C6	H13	109.164
C3	C6	H14	109.164	C4	C3	C6	113.542
C4	C3	H17	109.273	C4	C3	H18	109.273
C4	C5	H15	109.164	C4	C5	H16	109.164
C5	C2	H7	111.418	C5	C2	H11	111.024
C5	C2	H12	111.024	C5	C4	H19	109.127
C5	C4	H20	109.127	C6	C1	H8	111.418
C6	C1	H9	111.024	C6	C1	H10	111.024
C6	C3	H17	109.127	C6	C3	H18	109.127
H7	C2	H11	107.788	H7	C2	H12	107.788
H8	C1	H9	107.788	H8	C1	H10	107.788
H9	C1	H10	107.631	H11	C2	H12	107.631
H13	C6	H14	106.189	H15	C5	H16	106.189
H17	C3	H18	106.238	H19	C4	H20	106.238

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.366
2	C	-0.366
3	C	-0.197
4	C	-0.197
5	C	-0.200
6	C	-0.200
7	H	0.114
8	H	0.114
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117
13	H	0.106
14	H	0.106
15	H	0.106
16	H	0.106
17	H	0.102
18	H	0.102
19	H	0.102
20	H	0.102

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	-41.870	-0.026	0.000
y	-0.026	-42.523	0.000
z	0.000	0.000	-41.264

Traceless
	x	y	z
x	0.023	-0.026	0.000
y	-0.026	-0.956	0.000
z	0.000	0.000	0.932

Polar
3z²-r²	1.865
x²-y²	0.653
xy	-0.026
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>	327.304
(<r²>)^1/2	18.092

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: BLYP/6-31G

States and conformations

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All results from a given calculation for C6H14 (Hexane)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)