CCCBDB calculation results Page

using model chemistry: B1B95/cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C1	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (CS)

Jump to S1C2

Vibrational Frequencies calculated at B1B95/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-235.713105
Energy at 298.15K	-235.725317
HF Energy	-235.713105
Nuclear repulsion energy	226.736135

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3037	43.15
2	A	3149	3027	32.60
3	A	3143	3021	13.03
4	A	3140	3018	45.28
5	A	3139	3017	14.06
6	A	3115	2995	18.37
7	A	3104	2983	22.19
8	A	3083	2963	4.89
9	A	3058	2940	22.16
10	A	3056	2938	44.08
11	A	3051	2932	36.95
12	A	3031	2914	26.48
13	A	1781	1712	0.54
14	A	1482	1425	5.24
15	A	1469	1412	5.48
16	A	1467	1410	0.60
17	A	1465	1408	10.85
18	A	1451	1395	1.01
19	A	1450	1394	6.88
20	A	1400	1346	1.95
21	A	1397	1343	0.60
22	A	1380	1327	1.19
23	A	1326	1275	0.75
24	A	1324	1273	0.52
25	A	1307	1256	0.03
26	A	1272	1223	7.97
27	A	1238	1190	0.84
28	A	1177	1131	0.05
29	A	1118	1075	3.28
30	A	1114	1071	2.28
31	A	1076	1034	0.49
32	A	1054	1013	0.35
33	A	1040	1000	7.49
34	A	1005	966	25.99
35	A	929	893	7.94
36	A	908	873	1.49
37	A	871	837	0.38
38	A	782	752	0.51
39	A	746	717	2.87
40	A	529	509	0.13
41	A	389	374	1.16
42	A	306	294	0.80
43	A	286	274	1.46
44	A	248	238	0.05
45	A	215	207	0.86
46	A	143	137	0.24
47	A	98	94	0.07
48	A	78	75	0.25

Unscaled Zero Point Vibrational Energy (zpe) 36274.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34866.6 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 B1B95/cc-pVDZ

A	B	C
0.50353	0.04033	0.03983

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.176	0.208	-0.161
C2	1.801	-0.370	-0.208
C3	0.737	0.119	0.428
C4	-0.642	-0.456	0.378
C5	-1.681	0.515	-0.179
C6	-3.086	-0.063	-0.188
H7	3.213	1.110	0.464
H8	3.900	-0.516	0.242
H9	3.531	0.476	-1.167
H10	1.674	-1.273	-0.816
H11	0.861	1.024	1.035
H12	-0.952	-0.752	1.395
H13	-0.636	-1.378	-0.223
H14	-1.387	0.807	-1.199
H15	-1.666	1.441	0.417
H16	-3.815	0.652	-0.591
H17	-3.139	-0.973	-0.804
H18	-3.412	-0.335	0.826

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4917	2.5105	3.9119	4.8668	6.2677	1.0976	1.1007	1.1006	2.2088	2.7298	4.5142	4.1291	4.7175	5.0294	7.0179	6.4558	6.6834
C2	1.4917		1.3335	2.5139	3.5937	4.8972	2.1529	2.1513	2.1514	1.0958	2.0914	3.2088	2.6377	3.5403	3.9618	5.7216	5.0122	5.3153
C3	2.5105	1.3335		1.4944	2.5243	3.8765	2.6672	3.2318	3.2376	2.0892	1.0966	2.1320	2.1333	2.7622	2.7424	4.6948	4.2105	4.1926
C4	3.9119	2.5139	1.4944		1.5273	2.5396	4.1613	4.5442	4.5465	2.7305	2.2091	1.1039	1.1010	2.1529	2.1562	3.4981	2.8104	2.8090
C5	4.8668	3.5937	2.5243	1.5273		1.5189	4.9723	5.6915	5.3059	3.8550	2.8632	2.1482	2.1624	1.1009	1.1018	2.1773	2.1742	2.1741
C6	6.2677	4.8972	3.8765	2.5396	1.5189		6.4405	7.0140	6.7113	4.9513	4.2732	2.7454	2.7805	2.1596	2.1559	1.0980	1.0995	1.0996
H7	1.0976	2.1529	2.6672	4.1613	4.9723	6.4405		1.7787	1.7789	3.1122	2.4215	4.6559	4.6343	4.9009	4.8904	7.1215	6.8036	6.7905
H8	1.1007	2.1513	3.2318	4.5442	5.6915	7.0140	1.7787		1.7625	2.5786	3.4978	4.9924	4.6408	5.6374	5.9026	7.8473	7.1306	7.3377
H9	1.1006	2.1514	3.2376	4.5465	5.3059	6.7113	1.7789	1.7625		2.5756	3.5042	5.3078	4.6580	4.9299	5.5184	7.3710	6.8353	7.2694
H10	2.2088	1.0958	2.0892	2.7305	3.8550	4.9513	3.1122	2.5786	2.5756		3.0601	3.4719	2.3871	3.7206	4.4770	5.8211	4.8218	5.4262
H11	2.7298	2.0914	1.0966	2.2091	2.8632	4.2732	2.4215	3.4978	3.5042	3.0601		2.5636	3.0977	3.1767	2.6348	4.9648	4.8341	4.4892
H12	4.5142	3.2088	2.1320	1.1039	2.1482	2.7454	4.6559	4.9924	5.3078	3.4719	2.5636		1.7638	3.0573	2.5058	3.7572	3.1090	2.5596
H13	4.1291	2.6377	2.1333	1.1010	2.1624	2.7805	4.6343	4.6408	4.6580	2.3871	3.0977	1.7638		2.5074	3.0690	3.7896	2.6005	3.1457
H14	4.7175	3.5403	2.7622	2.1529	1.1009	2.1596	4.9009	5.6374	4.9299	3.7206	3.1767	3.0573	2.5074		1.7579	2.5073	2.5281	3.0827
H15	5.0294	3.9618	2.7424	2.1562	1.1018	2.1559	4.8904	5.9026	5.5184	4.4770	2.6348	2.5058	3.0690	1.7579		2.5016	3.0804	2.5244
H16	7.0179	5.7216	4.6948	3.4981	2.1773	1.0980	7.1215	7.8473	7.3710	5.8211	4.9648	3.7572	3.7896	2.5073	2.5016		1.7732	1.7736
H17	6.4558	5.0122	4.2105	2.8104	2.1742	1.0995	6.8036	7.1306	6.8353	4.8218	4.8341	3.1090	2.6005	2.5281	3.0804	1.7732		1.7715
H18	6.6834	5.3153	4.1926	2.8090	2.1741	1.0996	6.7905	7.3377	7.2694	5.4262	4.4892	2.5596	3.1457	3.0827	2.5244	1.7736	1.7715

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.305	C1	C2	H10	116.388
C2	C1	H7	111.593	C2	C1	H8	111.278
C2	C1	H9	111.291	C2	C3	C4	125.396
C2	C3	H11	118.450	C3	C2	H10	118.306
C3	C4	C5	113.314	C3	C4	H12	109.362
C3	C4	H13	109.630	C4	C3	H11	116.151
C4	C5	C6	112.962	C4	C5	H14	108.921
C4	C5	H15	109.127	C5	C4	H12	108.383
C5	C4	H13	109.657	C5	C6	H16	111.603
C5	C6	H17	111.255	C5	C6	H18	111.246
C6	C5	H14	110.019	C6	C5	H15	109.668
H7	C1	H8	108.021	H7	C1	H9	108.045
H8	C1	H9	106.390	H12	C4	H13	106.243
H14	C5	H15	105.893	H16	C6	H17	107.588
H16	C6	H18	107.620	H17	C6	H18	107.319

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	-0.103
3	C	-0.045
4	C	0.013
5	C	-0.090
6	C	-0.040
7	H	0.026
8	H	0.043
9	H	0.043
10	H	-0.013
11	H	-0.015
12	H	0.030
13	H	0.012
14	H	0.027
15	H	0.023
16	H	0.028
17	H	0.030
18	H	0.029

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.032	0.032	-0.051	0.068
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.555	-0.113	-0.678
y	-0.113	-39.608	1.124
z	-0.678	1.124	-39.845

Traceless
	x	y	z
x	1.171	-0.113	-0.678
y	-0.113	-0.408	1.124
z	-0.678	1.124	-0.763

Polar
3z²-r²	-1.526
x²-y²	1.052
xy	-0.113
xz	-0.678
yz	1.124

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

	x	y	z
x	13.960	-0.186	-0.895
y	-0.186	8.775	0.682
z	-0.895	0.682	8.370

<r²> (average value of r²) Å²

<r²>	294.521
(<r²>)^1/2	17.162

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All results from a given calculation for C6H12 ((E)-2-Hexene)

using model chemistry: B1B95/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)