CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-236.730367
Energy at 298.15K	-236.745240
Nuclear repulsion energy	242.345056

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3047	3030	0.00
2	A_g	2962	2945	0.00
3	A_g	2948	2931	0.00
4	A_g	2933	2915	0.00
5	A_g	1431	1423	0.00
6	A_g	1414	1406	0.00
7	A_g	1408	1400	0.00
8	A_g	1351	1343	0.00
9	A_g	1345	1338	0.00
10	A_g	1278	1270	0.00
11	A_g	1125	1119	0.00
12	A_g	1067	1061	0.00
13	A_g	1014	1008	0.00
14	A_g	881	876	0.00
15	A_g	360	358	0.00
16	A_g	286	285	0.00
17	A_u	3039	3021	93.83
18	A_u	2999	2981	84.72
19	A_u	2972	2954	0.29
20	A_u	1420	1412	12.74
21	A_u	1281	1274	0.73
22	A_u	1198	1191	0.03
23	A_u	974	968	0.64
24	A_u	779	775	1.72
25	A_u	720	716	5.61
26	A_u	255	254	0.00
27	A_u	103	102	0.00
28	A_u	72	72	0.01
29	B_g	3038	3021	0.00
30	B_g	2988	2971	0.00
31	B_g	2959	2942	0.00
32	B_g	1421	1412	0.00
33	B_g	1275	1268	0.00
34	B_g	1254	1246	0.00
35	B_g	1153	1146	0.00
36	B_g	873	868	0.00
37	B_g	728	724	0.00
38	B_g	243	242	0.00
39	B_g	149	148	0.00
40	B_u	3047	3030	66.21
41	B_u	2962	2944	76.00
42	B_u	2951	2934	107.60
43	B_u	2936	2919	14.44
44	B_u	1437	1428	6.15
45	B_u	1423	1415	1.46
46	B_u	1407	1399	0.58
47	B_u	1347	1339	3.37
48	B_u	1328	1320	2.25
49	B_u	1212	1205	6.49
50	B_u	1062	1056	2.28
51	B_u	1032	1026	1.35
52	B_u	879	874	3.75
53	B_u	451	449	0.09
54	B_u	127	126	0.01

Unscaled Zero Point Vibrational Energy (zpe) 40170.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 39937.3 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/cc-pVDZ

A	B	C
0.48083	0.03746	0.03618

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.415	2.905	0.000
C2	-1.415	-2.905	0.000
C3	0.007	0.766	0.000
C4	-0.007	-0.766	0.000
C5	-1.415	-1.374	0.000
C6	1.415	1.374	0.000
H7	-2.445	-3.317	0.000
H8	2.445	3.317	0.000
H9	0.893	3.308	0.894
H10	0.893	3.308	-0.894
H11	-0.893	-3.308	-0.894
H12	-0.893	-3.308	0.894
H13	1.974	1.001	-0.887
H14	1.974	1.001	0.887
H15	-1.974	-1.001	-0.887
H16	-1.974	-1.001	0.887
H17	-0.554	1.140	0.888
H18	-0.554	1.140	-0.888
H19	0.554	-1.140	-0.888
H20	0.554	-1.140	0.888

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		6.4633	2.5608	3.9375	5.1306	1.5312	7.3219	1.1088	1.1105	1.1105	6.6883	6.6883	2.1744	2.1744	5.2468	5.2468	2.7896	2.7896	4.2300	4.2300
C2	6.4633		3.9375	2.5608	1.5312	5.1306	1.1088	7.3219	6.6883	6.6883	1.1105	1.1105	5.2468	5.2468	2.1744	2.1744	4.2300	4.2300	2.7896	2.7896
C3	2.5608	3.9375		1.5329	2.5698	1.5335	4.7625	3.5279	2.8363	2.8363	4.2674	4.2674	2.1705	2.1705	2.7988	2.7988	1.1144	1.1144	2.1727	2.1727
C4	3.9375	2.5608	1.5329		1.5335	2.5698	3.5279	4.7625	4.2674	4.2674	2.8363	2.8363	2.7988	2.7988	2.1705	2.1705	2.1727	2.1727	1.1144	1.1144
C5	5.1306	1.5312	2.5698	1.5335		3.9448	2.1985	6.0745	5.2962	5.2962	2.1933	2.1933	4.2321	4.2321	1.1132	1.1132	2.8016	2.8016	2.1723	2.1723
C6	1.5312	5.1306	1.5335	2.5698	3.9448		6.0745	2.1985	2.1933	2.1933	5.2962	5.2962	1.1132	1.1132	4.2321	4.2321	2.1723	2.1723	2.8016	2.8016
H7	7.3219	1.1088	4.7625	3.5279	2.1985	6.0745		8.2405	7.4718	7.4718	1.7904	1.7904	6.2409	6.2409	2.5244	2.5244	4.9216	4.9216	3.8102	3.8102
H8	1.1088	7.3219	3.5279	4.7625	6.0745	2.1985	8.2405		1.7904	1.7904	7.4718	7.4718	2.5244	2.5244	6.2409	6.2409	3.8102	3.8102	4.9216	4.9216
H9	1.1105	6.6883	2.8363	4.2674	5.2962	2.1933	7.4718	1.7904		1.7878	7.0824	6.8530	3.1087	2.5479	5.4734	5.1754	2.6069	3.1575	4.8033	4.4607
H10	1.1105	6.6883	2.8363	4.2674	5.2962	2.1933	7.4718	1.7904	1.7878		6.8530	7.0824	2.5479	3.1087	5.1754	5.4734	3.1575	2.6069	4.4607	4.8033
H11	6.6883	1.1105	4.2674	2.8363	2.1933	5.2962	1.7904	7.4718	7.0824	6.8530		1.7878	5.1754	5.4734	2.5479	3.1087	4.8033	4.4607	2.6069	3.1575
H12	6.6883	1.1105	4.2674	2.8363	2.1933	5.2962	1.7904	7.4718	6.8530	7.0824	1.7878		5.4734	5.1754	3.1087	2.5479	4.4607	4.8033	3.1575	2.6069
H13	2.1744	5.2468	2.1705	2.7988	4.2321	1.1132	6.2409	2.5244	3.1087	2.5479	5.1754	5.4734		1.7745	4.4261	4.7685	3.0918	2.5315	2.5686	3.1222
H14	2.1744	5.2468	2.1705	2.7988	4.2321	1.1132	6.2409	2.5244	2.5479	3.1087	5.4734	5.1754	1.7745		4.7685	4.4261	2.5315	3.0918	3.1222	2.5686
H15	5.2468	2.1744	2.7988	2.1705	1.1132	4.2321	2.5244	6.2409	5.4734	5.1754	2.5479	3.1087	4.4261	4.7685		1.7745	3.1222	2.5686	2.5315	3.0918
H16	5.2468	2.1744	2.7988	2.1705	1.1132	4.2321	2.5244	6.2409	5.1754	5.4734	3.1087	2.5479	4.7685	4.4261	1.7745		2.5686	3.1222	3.0918	2.5315
H17	2.7896	4.2300	1.1144	2.1727	2.8016	2.1723	4.9216	3.8102	2.6069	3.1575	4.8033	4.4607	3.0918	2.5315	3.1222	2.5686		1.7754	3.0943	2.5342
H18	2.7896	4.2300	1.1144	2.1727	2.8016	2.1723	4.9216	3.8102	3.1575	2.6069	4.4607	4.8033	2.5315	3.0918	2.5686	3.1222	1.7754		2.5342	3.0943
H19	4.2300	2.7896	2.1727	1.1144	2.1723	2.8016	3.8102	4.9216	4.8033	4.4607	2.6069	3.1575	2.5686	3.1222	2.5315	3.0918	3.0943	2.5342		1.7754
H20	4.2300	2.7896	2.1727	1.1144	2.1723	2.8016	3.8102	4.9216	4.4607	4.8033	3.1575	2.6069	3.1222	2.5686	3.0918	2.5315	2.5342	3.0943	1.7754

picture of Hexane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C3	113.349	C1	C6	H13	109.609
C1	C6	H14	109.609	C2	C5	C4	113.349
C2	C5	H15	109.609	C2	C5	H16	109.609
C3	C4	C5	113.866	C3	C4	H19	109.293
C3	C4	H20	109.293	C3	C6	H13	109.149
C3	C6	H14	109.149	C4	C3	C6	113.866
C4	C3	H17	109.293	C4	C3	H18	109.293
C4	C5	H15	109.149	C4	C5	H16	109.149
C5	C2	H7	111.770	C5	C2	H11	111.255
C5	C2	H12	111.255	C5	C4	H19	109.222
C5	C4	H20	109.222	C6	C1	H8	111.770
C6	C1	H9	111.255	C6	C1	H10	111.255
C6	C3	H17	109.222	C6	C3	H18	109.222
H7	C2	H11	107.563	H7	C2	H12	107.563
H8	C1	H9	107.563	H8	C1	H10	107.563
H9	C1	H10	107.213	H11	C2	H12	107.213
H13	C6	H14	105.688	H15	C5	H16	105.688
H17	C3	H18	105.617	H19	C4	H20	105.617

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.046
2	C	-0.046
3	C	-0.039
4	C	-0.039
5	C	-0.069
6	C	-0.069
7	H	0.025
8	H	0.025
9	H	0.030
10	H	0.030
11	H	0.030
12	H	0.030
13	H	0.020
14	H	0.020
15	H	0.020
16	H	0.020
17	H	0.015
18	H	0.015
19	H	0.015
20	H	0.015

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	-41.949	-0.008	0.000
y	-0.008	-42.848	0.000
z	0.000	0.000	-41.253

Traceless
	x	y	z
x	0.101	-0.008	0.000
y	-0.008	-1.247	0.000
z	0.000	0.000	1.146

Polar
3z²-r²	2.292
x²-y²	0.899
xy	-0.008
xz	0.000
yz	0.000

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

	x	y	z
x	10.632	1.379	0.000
y	1.379	12.396	0.000
z	0.000	0.000	9.392

<r²> (average value of r²) Å²

<r²>	321.725
(<r²>)^1/2	17.937

All results from a given calculation for C₆H₁₄ (Hexane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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All results from a given calculation for C6H14 (Hexane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₄ (Hexane)