CCCBDB calculation results Page

using model chemistry: B3PW91/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 B3PW91/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3PW91/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-235.778469
Energy at 298.15K	-235.790675
HF Energy	-235.778469
Nuclear repulsion energy	225.920625

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3139	3029	48.16
2	A	3124	3014	33.88
3	A	3123	3013	17.02
4	A	3121	3012	7.06
5	A	3116	3007	41.60
6	A	3090	2981	18.68
7	A	3079	2972	23.52
8	A	3058	2951	5.24
9	A	3036	2930	28.57
10	A	3032	2926	39.48
11	A	3027	2921	38.63
12	A	3008	2902	26.12
13	A	1759	1698	0.55
14	A	1479	1427	5.45
15	A	1468	1416	5.87
16	A	1464	1413	0.47
17	A	1460	1409	11.04
18	A	1449	1398	0.66
19	A	1447	1396	7.37
20	A	1395	1347	1.56
21	A	1392	1343	1.05
22	A	1377	1329	1.19
23	A	1325	1279	0.64
24	A	1320	1274	0.43
25	A	1304	1258	0.03
26	A	1271	1227	7.78
27	A	1237	1194	0.72
28	A	1172	1131	0.04
29	A	1111	1073	1.38
30	A	1105	1067	3.87
31	A	1066	1029	0.92
32	A	1051	1014	0.24
33	A	1037	1001	7.90
34	A	1000	965	27.41
35	A	926	893	7.68
36	A	904	873	1.84
37	A	870	840	0.40
38	A	779	752	0.66
39	A	747	721	3.00
40	A	529	511	0.16
41	A	388	375	1.16
42	A	309	298	0.81
43	A	285	275	1.49
44	A	250	242	0.04
45	A	212	205	0.86
46	A	143	138	0.27
47	A	98	95	0.06
48	A	79	76	0.27

Unscaled Zero Point Vibrational Energy (zpe) 36080.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34817.5 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/cc-pVDZ

A	B	C
0.50104	0.04000	0.03951

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.188	0.209	-0.161
C2	1.809	-0.371	-0.208
C3	0.740	0.121	0.428
C4	-0.643	-0.457	0.380
C5	-1.689	0.515	-0.178
C6	-3.099	-0.064	-0.189
H7	3.228	1.115	0.462
H8	3.914	-0.517	0.245
H9	3.546	0.473	-1.171
H10	1.684	-1.278	-0.816
H11	0.863	1.030	1.035
H12	-0.951	-0.754	1.401
H13	-0.638	-1.383	-0.222
H14	-1.395	0.809	-1.201
H15	-1.675	1.445	0.419
H16	-3.829	0.655	-0.594
H17	-3.154	-0.976	-0.807
H18	-3.429	-0.337	0.827

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4964	2.5194	3.9255	4.8869	6.2934	1.1007	1.1040	1.1039	2.2137	2.7404	4.5270	4.1441	4.7379	5.0514	7.0441	6.4835	6.7129
C2	1.4964		1.3378	2.5228	3.6090	4.9182	2.1610	2.1579	2.1580	1.0987	2.0979	3.2175	2.6480	3.5561	3.9790	5.7433	5.0352	5.3400
C3	2.5194	1.3378		1.4993	2.5344	3.8930	2.6793	3.2426	3.2488	2.0961	1.0995	2.1379	2.1405	2.7722	2.7543	4.7117	4.2294	4.2133
C4	3.9255	2.5228	1.4993		1.5335	2.5520	4.1783	4.5589	4.5625	2.7414	2.2147	1.1073	1.1042	2.1606	2.1644	3.5119	2.8254	2.8249
C5	4.8869	3.6090	2.5344	1.5335		1.5247	4.9949	5.7131	5.3288	3.8727	2.8722	2.1565	2.1702	1.1042	1.1051	2.1838	2.1826	2.1829
C6	6.2934	4.9182	3.8930	2.5520	1.5247		6.4692	7.0412	6.7392	4.9742	4.2889	2.7607	2.7925	2.1662	2.1625	1.1013	1.1027	1.1028
H7	1.1007	2.1610	2.6793	4.1783	4.9949	6.4692		1.7834	1.7836	3.1213	2.4347	4.6724	4.6530	4.9228	4.9145	7.1500	6.8342	6.8234
H8	1.1040	2.1579	3.2426	4.5589	5.7131	7.0412	1.7834		1.7673	2.5842	3.5104	5.0053	4.6567	5.6601	5.9261	7.8755	7.1600	7.3683
H9	1.1039	2.1580	3.2488	4.5625	5.3288	6.7392	1.7836	1.7673		2.5809	3.5177	5.3237	4.6747	4.9527	5.5439	7.3995	6.8643	7.3011
H10	2.2137	1.0987	2.0961	2.7414	3.8727	4.9742	3.1213	2.5842	2.5809		3.0694	3.4825	2.3986	3.7393	4.4967	5.8454	4.8466	5.4523
H11	2.7404	2.0979	1.0995	2.2147	2.8722	4.2889	2.4347	3.5104	3.5177	3.0694		2.5697	3.1065	3.1853	2.6447	4.9803	4.8525	4.5092
H12	4.5270	3.2175	2.1379	1.1073	2.1565	2.7607	4.6724	5.0053	5.3237	3.4825	2.5697		1.7683	3.0679	2.5149	3.7745	3.1271	2.5783
H13	4.1441	2.6480	2.1405	1.1042	2.1702	2.7925	4.6530	4.6567	4.6747	2.3986	3.1065	1.7683		2.5175	3.0795	3.8040	2.6147	3.1602
H14	4.7379	3.5561	2.7722	2.1606	1.1042	2.1662	4.9228	5.6601	4.9527	3.7393	3.1853	3.0679	2.5175		1.7628	2.5129	2.5367	3.0929
H15	5.0514	3.9790	2.7543	2.1644	1.1051	2.1625	4.9145	5.9261	5.5439	4.4967	2.6447	2.5149	3.0795	1.7628		2.5074	3.0904	2.5334
H16	7.0441	5.7433	4.7117	3.5119	2.1838	1.1013	7.1500	7.8755	7.3995	5.8454	4.9803	3.7745	3.8040	2.5129	2.5074		1.7779	1.7783
H17	6.4835	5.0352	4.2294	2.8254	2.1826	1.1027	6.8342	7.1600	6.8643	4.8466	4.8525	3.1271	2.6147	2.5367	3.0904	1.7779		1.7766
H18	6.7129	5.3400	4.2133	2.8249	2.1829	1.1028	6.8234	7.3683	7.3011	5.4523	4.5092	2.5783	3.1602	3.0929	2.5334	1.7783	1.7766

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	125.386	C1	C2	H10	116.247
C2	C1	H7	111.719	C2	C1	H8	111.272
C2	C1	H9	111.285	C2	C3	C4	125.456
C2	C3	H11	118.480	C3	C2	H10	118.366
C3	C4	C5	113.371	C3	C4	H12	109.284
C3	C4	H13	109.672	C4	C3	H11	116.061
C4	C5	C6	113.128	C4	C5	H14	108.906
C4	C5	H15	109.152	C5	C4	H12	108.415
C5	C4	H13	109.656	C5	C6	H16	111.514
C5	C6	H17	111.330	C5	C6	H18	111.345
C6	C5	H14	109.940	C6	C5	H15	109.600
H7	C1	H8	107.979	H7	C1	H9	108.005
H8	C1	H9	106.347	H12	C4	H13	106.182
H14	C5	H15	105.852	H16	C6	H17	107.542
H16	C6	H18	107.570	H17	C6	H18	107.325

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.036
2	C	-0.111
3	C	-0.055
4	C	-0.009
5	C	-0.107
6	C	-0.076
7	H	0.037
8	H	0.054
9	H	0.053
10	H	-0.001
11	H	-0.003
12	H	0.041
13	H	0.023
14	H	0.038
15	H	0.034
16	H	0.039
17	H	0.041
18	H	0.040

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

	x	y	z	Total
	0.031	0.031	-0.048	0.065
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.494	-0.097	-0.684
y	-0.097	-39.560	1.146
z	-0.684	1.146	-39.840

Traceless
	x	y	z
x	1.206	-0.097	-0.684
y	-0.097	-0.393	1.146
z	-0.684	1.146	-0.813

Polar
3z²-r²	-1.627
x²-y²	1.066
xy	-0.097
xz	-0.684
yz	1.146

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

	x	y	z
x	14.080	-0.193	-0.906
y	-0.193	8.814	0.681
z	-0.906	0.681	8.403

<r²> (average value of r²) Å²

<r²>	296.678
(<r²>)^1/2	17.224

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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