CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-234.489100
Energy at 298.15K	-234.501488
HF Energy	-234.489100
Nuclear repulsion energy	230.528364

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3030	55.55
2	A	3138	3011	2.23
3	A	3130	3002	46.95
4	A	3111	2984	1.26
5	A	3054	2930	0.58
6	A	3047	2923	4.29
7	A	1734	1663	0.34
8	A	1565	1501	14.45
9	A	1558	1495	5.10
10	A	1546	1483	2.19
11	A	1451	1392	0.07
12	A	1373	1317	0.00
13	A	1340	1285	0.32
14	A	1312	1259	0.17
15	A	1117	1072	1.80
16	A	1105	1060	4.10
17	A	1033	991	0.83
18	A	1005	964	0.50
19	A	855	820	3.17
20	A	799	767	0.77
21	A	528	507	0.73
22	A	314	301	0.00
23	A	208	200	0.01
24	A	195	187	0.08
25	A	57	55	0.00
26	B	3140	3012	58.93
27	B	3132	3004	5.86
28	B	3124	2997	3.18
29	B	3102	2976	3.09
30	B	3053	2929	56.56
31	B	3045	2922	35.64
32	B	1563	1500	3.52
33	B	1558	1495	12.20
34	B	1531	1469	4.54
35	B	1471	1411	10.82
36	B	1444	1386	5.24
37	B	1357	1302	2.49
38	B	1326	1272	1.38
39	B	1198	1150	0.56
40	B	1122	1076	8.39
41	B	1025	984	4.06
42	B	928	890	8.49
43	B	835	801	10.49
44	B	766	735	42.23
45	B	574	551	8.13
46	B	373	358	1.79
47	B	238	228	0.06
48	B	46	44	0.14

Unscaled Zero Point Vibrational Energy (zpe) 36840.7 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35345.0 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 B3PW91/3-21G*

A	B	C
0.28398	0.05065	0.04835

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.009	0.668	0.853
C2	-0.009	-0.668	0.853
C3	-0.009	1.587	-0.342
C4	0.009	-1.587	-0.342
C5	-1.298	2.440	-0.367
C6	1.298	-2.440	-0.367
H7	0.008	1.183	1.816
H8	-0.008	-1.183	1.816
H9	0.073	1.018	-1.275
H10	-0.073	-1.018	-1.275
H11	0.861	2.260	-0.294
H12	-0.861	-2.260	-0.294
H13	-1.290	3.137	-1.215
H14	-2.178	1.792	-0.452
H15	-1.391	3.023	0.557
H16	1.290	-3.137	-1.215
H17	2.178	-1.792	-0.452
H18	1.391	-3.023	0.557

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3368	1.5082	2.5529	2.5176	3.5801	1.0913	2.0866	2.1577	2.7167	2.1392	3.2630	3.4721	2.7835	2.7556	4.5162	3.5304	3.9532
C2	1.3368		2.5529	1.5082	3.5801	2.5176	2.0866	1.0913	2.7167	2.1577	3.2630	2.1392	4.5162	3.5304	3.9532	3.4721	2.7835	2.7556
C3	1.5082	2.5529		3.1744	1.5466	4.2343	2.1957	3.5116	1.0953	2.7679	1.1003	3.9406	2.1918	2.1814	2.1870	4.9761	4.0264	4.9016
C4	2.5529	1.5082	3.1744		4.2343	1.5466	3.5116	2.1957	2.7679	1.0953	3.9406	1.1003	4.9761	4.0264	4.9016	2.1918	2.1814	2.1870
C5	2.5176	3.5801	1.5466	4.2343		5.5283	2.8376	4.4226	2.1737	3.7798	2.1679	4.7211	1.0966	1.0956	1.0969	6.2064	5.4775	6.1595
C6	3.5801	2.5176	4.2343	1.5466	5.5283		4.4226	2.8376	3.7798	2.1737	4.7211	2.1679	6.2064	5.4775	6.1595	1.0966	1.0956	1.0969
H7	1.0913	2.0866	2.1957	3.5116	2.8376	4.4226		2.3662	3.0955	3.7951	2.5177	4.1303	3.8319	3.2080	2.6320	5.4301	4.3249	4.6035
H8	2.0866	1.0913	3.5116	2.1957	4.4226	2.8376	2.3662		3.7951	3.0955	4.1303	2.5177	5.4301	4.3249	4.6035	3.8319	3.2080	2.6320
H9	2.1577	2.7167	1.0953	2.7679	2.1737	3.7798	3.0955	3.7951		2.0415	1.7677	3.5466	2.5196	2.5176	3.0853	4.3299	3.6064	4.6291
H10	2.7167	2.1577	2.7679	1.0953	3.7798	2.1737	3.7951	3.0955	2.0415		3.5466	1.7677	4.3299	3.6064	4.6291	2.5196	2.5176	3.0853
H11	2.1392	3.2630	1.1003	3.9406	2.1679	4.7211	2.5177	4.1303	1.7677	3.5466		4.8366	2.4986	3.0782	2.5256	5.4912	4.2636	5.3776
H12	3.2630	2.1392	3.9406	1.1003	4.7211	2.1679	4.1303	2.5177	3.5466	1.7677	4.8366		5.4912	4.2636	5.3776	2.4986	3.0782	2.5256
H13	3.4721	4.5162	2.1918	4.9761	1.0966	6.2064	3.8319	5.4301	2.5196	4.3299	2.4986	5.4912		1.7819	1.7781	6.7831	6.0745	6.9479
H14	2.7835	3.5304	2.1814	4.0264	1.0956	5.4775	3.2080	4.3249	2.5176	3.6064	3.0782	4.2636	1.7819		1.7758	6.0745	5.6405	6.0782
H15	2.7556	3.9532	2.1870	4.9016	1.0969	6.1595	2.6320	4.6035	3.0853	4.6291	2.5256	5.3776	1.7781	1.7758		6.9479	6.0782	6.6561
H16	4.5162	3.4721	4.9761	2.1918	6.2064	1.0966	5.4301	3.8319	4.3299	2.5196	5.4912	2.4986	6.7831	6.0745	6.9479		1.7819	1.7781
H17	3.5304	2.7835	4.0264	2.1814	5.4775	1.0956	4.3249	3.2080	3.6064	2.5176	4.2636	3.0782	6.0745	5.6405	6.0782	1.7819		1.7758
H18	3.9532	2.7556	4.9016	2.1870	6.1595	1.0969	4.6035	2.6320	4.6291	3.0853	5.3776	2.5256	6.9479	6.0782	6.6561	1.7781	1.7758

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	127.520	C1	C2	H8	118.140
C1	C3	C5	110.999	C1	C3	H9	110.954
C1	C3	H11	109.190	C2	C1	C3	127.520
C2	C1	H7	118.140	C2	C4	C6	110.999
C2	C4	H10	110.954	C2	C4	H12	109.190
C3	C1	H7	114.317	C3	C5	H13	110.894
C3	C5	H14	110.136	C3	C5	H15	110.496
C4	C2	H8	114.317	C4	C6	H16	110.894
C4	C6	H17	110.136	C4	C6	H18	110.496
C5	C3	H9	109.546	C5	C3	H11	108.807
C6	C4	H10	109.546	C6	C4	H12	108.807
H9	C3	H11	107.244	H10	C4	H12	107.244
H13	C5	H14	108.749	H13	C5	H15	108.312
H14	C5	H15	108.178	H16	C6	H17	108.749
H16	C6	H18	108.312	H17	C6	H18	108.178

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.171
2	C	-0.171
3	C	-0.502
4	C	-0.502
5	C	-0.606
6	C	-0.606
7	H	0.201
8	H	0.201
9	H	0.221
10	H	0.221
11	H	0.224
12	H	0.224
13	H	0.207
14	H	0.218
15	H	0.208
16	H	0.207
17	H	0.218
18	H	0.208

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	-0.182	0.182
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.315	0.255	0.000
y	0.255	-37.813	0.000
z	0.000	0.000	-38.523

Traceless
	x	y	z
x	-3.148	0.255	0.000
y	0.255	2.106	0.000
z	0.000	0.000	1.041

Polar
3z²-r²	2.083
x²-y²	-3.503
xy	0.255
xz	0.000
yz	0.000

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

	x	y	z
x	7.004	-0.851	0.000
y	-0.851	12.162	0.000
z	0.000	0.000	8.209

<r²> (average value of r²) Å²

<r²>	255.182
(<r²>)^1/2	15.974

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

using model chemistry: B3PW91/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((Z)-hex-3-ene)

using model chemistry: B3PW91/3-21G*

States and conformations

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