CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.593946
Energy at 298.15K	-235.606220
HF Energy	-235.296719
Nuclear repulsion energy	230.238744

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 B2PLYP=FULL/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3043	46.68
2	A	3133	3013	5.05
3	A	3129	3009	72.90
4	A	3108	2989	0.30
5	A	3049	2932	0.85
6	A	3043	2927	6.05
7	A	1716	1651	2.21
8	A	1495	1438	8.44
9	A	1484	1428	3.08
10	A	1477	1421	0.02
11	A	1395	1342	0.21
12	A	1335	1284	0.33
13	A	1300	1250	0.03
14	A	1268	1220	0.11
15	A	1087	1045	0.36
16	A	1070	1029	0.46
17	A	1024	985	0.39
18	A	991	953	0.70
19	A	850	817	0.76
20	A	775	746	0.64
21	A	516	496	0.21
22	A	307	295	0.00
23	A	205	197	0.00
24	A	196	189	0.03
25	A	36	35	0.01
26	B	3140	3020	22.89
27	B	3132	3012	62.49
28	B	3126	3007	0.24
29	B	3096	2978	5.97
30	B	3048	2932	72.37
31	B	3042	2925	46.17
32	B	1492	1435	3.55
33	B	1485	1428	7.94
34	B	1468	1412	0.91
35	B	1436	1381	3.53
36	B	1395	1341	3.85
37	B	1319	1269	9.82
38	B	1283	1234	0.09
39	B	1176	1131	0.07
40	B	1093	1051	7.19
41	B	1047	1007	2.80
42	B	913	878	7.15
43	B	807	776	4.01
44	B	749	720	35.32
45	B	563	542	4.75
46	B	359	345	1.23
47	B	236	227	0.05
48	B	42	41	0.10

Unscaled Zero Point Vibrational Energy (zpe) 36299.8 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 34913.1 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 B2PLYP=FULL/aug-cc-pVDZ

A	B	C
0.28095	0.05054	0.04815

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.005	0.673	0.862
C2	-0.005	-0.673	0.862
C3	-0.005	1.596	-0.327
C4	0.005	-1.596	-0.327
C5	-1.286	2.444	-0.387
C6	1.286	-2.444	-0.387
H7	0.002	1.174	1.836
H8	-0.002	-1.174	1.836
H9	0.107	1.031	-1.262
H10	-0.107	-1.031	-1.262
H11	0.864	2.270	-0.261
H12	-0.864	-2.270	-0.261
H13	-1.256	3.144	-1.233
H14	-2.171	1.804	-0.500
H15	-1.411	3.031	0.534
H16	1.256	-3.144	-1.233
H17	2.171	-1.804	-0.500
H18	1.411	-3.031	0.534

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3464	1.5053	2.5617	2.5228	3.5941	1.0950	2.0881	2.1568	2.7260	2.1326	3.2677	3.4770	2.8056	2.7700	4.5310	3.5612	3.9754
C2	1.3464		2.5617	1.5053	3.5941	2.5228	2.0881	1.0950	2.7260	2.1568	3.2677	2.1326	4.5310	3.5612	3.9754	3.4770	2.8056	2.7700
C3	1.5053	2.5617		3.1912	1.5372	4.2413	2.2041	3.5143	1.0978	2.7901	1.1019	3.9599	2.1873	2.1825	2.1857	4.9879	4.0401	4.9143
C4	2.5617	1.5053	3.1912		4.2413	1.5372	3.5143	2.2041	2.7901	1.0978	3.9599	1.1019	4.9879	4.0401	4.9143	2.1873	2.1825	2.1857
C5	2.5228	3.5941	1.5372	4.2413		5.5231	2.8664	4.4362	2.1683	3.7725	2.1605	4.7340	1.0986	1.0983	1.0992	6.1973	5.4777	6.1721
C6	3.5941	2.5228	4.2413	1.5372	5.5231		4.4362	2.8664	3.7725	2.1683	4.7340	2.1605	6.1973	5.4777	6.1721	1.0986	1.0983	1.0992
H7	1.0950	2.0881	2.2041	3.5143	2.8664	4.4362		2.3478	3.1033	3.8045	2.5184	4.1239	3.8585	3.2526	2.6726	5.4443	4.3622	4.6217
H8	2.0881	1.0950	3.5143	2.2041	4.4362	2.8664	2.3478		3.8045	3.1033	4.1239	2.5184	5.4443	4.3622	4.6217	3.8585	3.2526	2.6726
H9	2.1568	2.7260	1.0978	2.7901	2.1683	3.7725	3.1033	3.8045		2.0737	1.7628	3.5833	2.5149	2.5234	3.0868	4.3309	3.5884	4.6287
H10	2.7260	2.1568	2.7901	1.0978	3.7725	2.1683	3.8045	3.1033	2.0737		3.5833	1.7628	4.3309	3.5884	4.6287	2.5149	2.5234	3.0868
H11	2.1326	3.2677	1.1019	3.9599	2.1605	4.7340	2.5184	4.1239	1.7628	3.5833		4.8568	2.4911	3.0798	2.5276	5.5143	4.2845	5.3873
H12	3.2677	2.1326	3.9599	1.1019	4.7340	2.1605	4.1239	2.5184	3.5833	1.7628	4.8568		5.5143	4.2845	5.3873	2.4911	3.0798	2.5276
H13	3.4770	4.5310	2.1873	4.9879	1.0986	6.1973	3.8585	5.4443	2.5149	4.3309	2.4911	5.5143		1.7808	1.7773	6.7720	6.0636	6.9548
H14	2.8056	3.5612	2.1825	4.0401	1.0983	5.4777	3.2526	4.3622	2.5234	3.5884	3.0798	4.2845	1.7808		1.7752	6.0636	5.6451	6.1053
H15	2.7700	3.9754	2.1857	4.9143	1.0992	6.1721	2.6726	4.6217	3.0868	4.6287	2.5276	5.3873	1.7773	1.7752		6.9548	6.1053	6.6864
H16	4.5310	3.4770	4.9879	2.1873	6.1973	1.0986	5.4443	3.8585	4.3309	2.5149	5.5143	2.4911	6.7720	6.0636	6.9548		1.7808	1.7773
H17	3.5612	2.8056	4.0401	2.1825	5.4777	1.0983	4.3622	3.2526	3.5884	2.5234	4.2845	3.0798	6.0636	5.6451	6.1053	1.7808		1.7752
H18	3.9754	2.7700	4.9143	2.1857	6.1721	1.0992	4.6217	2.6726	4.6287	3.0868	5.3873	2.5276	6.9548	6.1053	6.6864	1.7773	1.7752

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	127.784	C1	C2	H8	117.207
C1	C3	C5	112.025	C1	C3	H9	110.933
C1	C3	H11	108.777	C2	C1	C3	127.784
C2	C1	H7	117.207	C2	C4	C6	112.025
C2	C4	H10	110.933	C2	C4	H12	108.777
C3	C1	H7	114.998	C3	C5	H13	111.073
C3	C5	H14	110.714	C3	C5	H15	110.918
C4	C2	H8	114.998	C4	C6	H16	111.073
C4	C6	H17	110.714	C4	C6	H18	110.918
C5	C3	H9	109.624	C5	C3	H11	108.781
C6	C4	H10	109.624	C6	C4	H12	108.781
H9	C3	H11	106.522	H10	C4	H12	106.522
H13	C5	H14	108.301	H13	C5	H15	107.937
H14	C5	H15	107.772	H16	C6	H17	108.301
H16	C6	H18	107.937	H17	C6	H18	107.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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