CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.777184
Energy at 298.15K	-235.789270
HF Energy	-235.777184
Nuclear repulsion energy	231.047059

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3072	3032	59.62
2	A	3043	3004	5.55
3	A	3039	2999	81.23
4	A	3014	2974	1.24
5	A	2969	2930	1.60
6	A	2953	2915	5.25
7	A	1672	1650	2.60
8	A	1482	1463	7.78
9	A	1469	1449	3.42
10	A	1464	1445	0.12
11	A	1376	1358	0.25
12	A	1313	1296	0.20
13	A	1275	1259	0.08
14	A	1247	1231	0.09
15	A	1063	1049	0.79
16	A	1051	1037	0.33
17	A	989	976	0.00
18	A	976	963	0.95
19	A	828	817	1.06
20	A	766	756	0.59
21	A	514	507	0.26
22	A	304	300	0.00
23	A	200	197	0.01
24	A	192	189	0.02
25	A	28	28	0.00
26	B	3049	3009	40.27
27	B	3042	3003	57.96
28	B	3036	2997	0.99
29	B	3004	2965	6.45
30	B	2968	2930	88.01
31	B	2952	2914	52.42
32	B	1477	1457	3.50
33	B	1468	1449	8.36
34	B	1450	1431	1.19
35	B	1409	1391	4.41
36	B	1373	1355	2.80
37	B	1298	1282	9.80
38	B	1262	1246	0.18
39	B	1153	1138	0.12
40	B	1070	1057	6.40
41	B	1005	992	4.14
42	B	890	878	7.92
43	B	798	787	4.73
44	B	736	726	34.97
45	B	554	547	4.80
46	B	355	350	1.42
47	B	229	226	0.04
48	B	16	16	0.11

Unscaled Zero Point Vibrational Energy (zpe) 35444.8 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 34984.0 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 B97D3/6-311+G(3df,2p)

A	B	C
0.27186	0.05163	0.04913

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.006	0.669	0.879
C2	-0.006	-0.669	0.879
C3	-0.006	1.586	-0.311
C4	0.006	-1.586	-0.311
C5	-1.317	2.386	-0.414
C6	1.317	-2.386	-0.414
H7	-0.001	1.175	1.847
H8	0.001	-1.175	1.847
H9	0.156	1.027	-1.238
H10	-0.156	-1.027	-1.238
H11	0.832	2.291	-0.225
H12	-0.832	-2.291	-0.225
H13	-1.289	3.085	-1.256
H14	-2.170	1.713	-0.554
H15	-1.497	2.964	0.499
H16	1.289	-3.085	-1.256
H17	2.170	-1.713	-0.554
H18	1.497	-2.964	0.499

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3390	1.5023	2.5502	2.5240	3.5673	1.0916	2.0829	2.1522	2.7176	2.1289	3.2695	3.4751	2.8070	2.7695	4.5062	3.5230	3.9459
C2	1.3390		2.5502	1.5023	3.5673	2.5240	2.0829	1.0916	2.7176	2.1522	3.2695	2.1289	4.5062	3.5230	3.9459	3.4751	2.8070	2.7695
C3	1.5023	2.5502		3.1719	1.5390	4.1878	2.1965	3.5042	1.0947	2.7761	1.0993	3.9653	2.1880	2.1807	2.1857	4.9390	3.9598	4.8601
C4	2.5502	1.5023	3.1719		4.1878	1.5390	3.5042	2.1965	2.7761	1.0947	3.9653	1.0993	4.9390	3.9598	4.8601	2.1880	2.1807	2.1857
C5	2.5240	3.5673	1.5390	4.1878		5.4506	2.8827	4.4192	2.1674	3.6973	2.1599	4.7061	1.0954	1.0949	1.0958	6.1185	5.3834	6.1136
C6	3.5673	2.5240	4.1878	1.5390	5.4506		4.4192	2.8827	3.6973	2.1674	4.7061	2.1599	6.1185	5.3834	6.1136	1.0954	1.0949	1.0958
H7	1.0916	2.0829	2.1965	3.5042	2.8827	4.4192		2.3503	3.0921	3.7929	2.4964	4.1232	3.8651	3.2797	2.6936	5.4265	4.3378	4.6037
H8	2.0829	1.0916	3.5042	2.1965	4.4192	2.8827	2.3503		3.7929	3.0921	4.1232	2.4964	5.4265	4.3378	4.6037	3.8651	3.2797	2.6936
H9	2.1522	2.7176	1.0947	2.7761	2.1674	3.6973	3.0921	3.7929		2.0769	1.7557	3.6073	2.5157	2.5202	3.0829	4.2652	3.4682	4.5541
H10	2.7176	2.1522	2.7761	1.0947	3.6973	2.1674	3.7929	3.0921	2.0769		3.6073	1.7557	4.2652	3.4682	4.5541	2.5157	2.5202	3.0829
H11	2.1289	3.2695	1.0993	3.9653	2.1599	4.7061	2.4964	4.1232	1.7557	3.6073		4.8758	2.4888	3.0750	2.5301	5.4940	4.2349	5.3468
H12	3.2695	2.1289	3.9653	1.0993	4.7061	2.1599	4.1232	2.4964	3.6073	1.7557	4.8758		5.4940	4.2349	5.3468	2.4888	3.0750	2.5301
H13	3.4751	4.5062	2.1880	4.9390	1.0954	6.1185	3.8651	5.4265	2.5157	4.2652	2.4888	5.4940		1.7757	1.7719	6.6877	5.9569	6.8878
H14	2.8070	3.5230	2.1807	3.9598	1.0949	5.3834	3.2797	4.3378	2.5202	3.4682	3.0750	4.2349	1.7757		1.7682	5.9569	5.5294	6.0359
H15	2.7695	3.9459	2.1857	4.8601	1.0958	6.1136	2.6936	4.6037	3.0829	4.5541	2.5301	5.3468	1.7719	1.7682		6.8878	6.0359	6.6415
H16	4.5062	3.4751	4.9390	2.1880	6.1185	1.0954	5.4265	3.8651	4.2652	2.5157	5.4940	2.4888	6.6877	5.9569	6.8878		1.7757	1.7719
H17	3.5230	2.8070	3.9598	2.1807	5.3834	1.0949	4.3378	3.2797	3.4682	2.5202	4.2349	3.0750	5.9569	5.5294	6.0359	1.7757		1.7682
H18	3.9459	2.7695	4.8601	2.1857	6.1136	1.0958	4.6037	2.6936	4.5541	3.0829	5.3468	2.5301	6.8878	6.0359	6.6415	1.7719	1.7682

picture of (Z)-hex-3-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.822	C1	C2	H8	117.743
C1	C3	C5	112.121	C1	C3	H9	110.866
C1	C3	H11	108.646	C2	C1	C3	127.822
C2	C1	H7	117.743	C2	C4	C6	112.121
C2	C4	H10	110.866	C2	C4	H12	108.646
C3	C1	H7	114.424	C3	C5	H13	111.135
C3	C5	H14	110.742	C3	C5	H15	111.034
C4	C2	H8	114.424	C4	C6	H16	111.135
C4	C6	H17	110.742	C4	C6	H18	111.034
C5	C3	H9	109.686	C5	C3	H11	108.861
C6	C4	H10	109.686	C6	C4	H12	108.861
H9	C3	H11	106.476	H10	C4	H12	106.476
H13	C5	H14	108.240	H13	C5	H15	107.879
H14	C5	H15	107.674	H16	C6	H17	108.240
H16	C6	H18	107.879	H17	C6	H18	107.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.107
2	C	-0.107
3	C	-0.022
4	C	-0.022
5	C	-0.561
6	C	-0.561
7	H	0.099
8	H	0.099
9	H	0.094
10	H	0.094
11	H	0.117
12	H	0.117
13	H	0.118
14	H	0.131
15	H	0.132
16	H	0.118
17	H	0.131
18	H	0.132

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	-0.327	0.327
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.231	0.548	0.000
y	0.548	-38.919	0.000
z	0.000	0.000	-39.775

Traceless
	x	y	z
x	-2.884	0.548	0.000
y	0.548	2.084	0.000
z	0.000	0.000	0.800

Polar
3z²-r²	1.600
x²-y²	-3.312
xy	0.548
xz	0.000
yz	0.000

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

	x	y	z
x	10.422	-1.457	0.000
y	-1.457	15.007	0.000
z	0.000	0.000	10.607

<r²> (average value of r²) Å²

<r²>	253.124
(<r²>)^1/2	15.910

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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All results from a given calculation for C6H12 ((Z)-hex-3-ene)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₂ ((Z)-hex-3-ene)