CCCBDB calculation results Page

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

Energy calculated at MP4/6-311G**

	hartrees
Energy at 0K	-235.239029
Energy at 298.15K	-235.251299
HF Energy	-234.233483
Nuclear repulsion energy	230.726875

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 MP4/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3144	3049
2	A	3123	3028
3	A	3118	3023
4	A	3098	3004
5	A	3040	2947
6	A	3035	2943
7	A	1697	1646
8	A	1520	1474
9	A	1510	1464
10	A	1504	1458
11	A	1419	1376
12	A	1356	1315
13	A	1302	1262
14	A	1272	1233
15	A	1095	1061
16	A	1072	1040
17	A	1024	993
18	A	964	935
19	A	849	823
20	A	779	755
21	A	514	499
22	A	317	307
23	A	211	205
24	A	191	185
25	A	40	39
26	B	3123	3028
27	B	3119	3024
28	B	3115	3020
29	B	3086	2993
30	B	3036	2944
31	B	3035	2943
32	B	1515	1469
33	B	1510	1464
34	B	1491	1446
35	B	1436	1393
36	B	1419	1376
37	B	1336	1295
38	B	1295	1256
39	B	1182	1146
40	B	1100	1067
41	B	1052	1020
42	B	915	887
43	B	812	788
44	B	747	725
45	B	554	537
46	B	357	346
47	B	240	233
48	B	34	33

Unscaled Zero Point Vibrational Energy (zpe) 36349.2 cm^-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 35247.8 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 MP4/6-311G**

A	B	C
0.26319	0.05215	0.04957

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

Geometric Data calculated at MP4/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.008	0.675	0.895
C2	-0.008	-0.675	0.895
C3	-0.008	1.588	-0.308
C4	0.008	-1.588	-0.308
C5	-1.343	2.347	-0.429
C6	1.343	-2.347	-0.429
H7	0.002	1.182	1.864
H8	-0.002	-1.182	1.864
H9	0.181	1.023	-1.229
H10	-0.181	-1.023	-1.229
H11	0.812	2.315	-0.210
H12	-0.812	-2.315	-0.210
H13	-1.327	3.044	-1.278
H14	-2.171	1.642	-0.573
H15	-1.545	2.923	0.483
H16	1.327	-3.044	-1.278
H17	2.171	-1.642	-0.573
H18	1.545	-2.923	0.483

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3500	1.5105	2.5630	2.5246	3.5592	1.0938	2.0948	2.1591	2.7254	2.1350	3.2916	3.4804	2.7991	2.7627	4.5042	3.4927	3.9338
C2	1.3500		2.5630	1.5105	3.5592	2.5246	2.0948	1.0938	2.7254	2.1591	3.2916	2.1350	4.5042	3.4927	3.9338	3.4804	2.7991	2.7627
C3	1.5105	2.5630		3.1764	1.5403	4.1623	2.2097	3.5204	1.0970	2.7738	1.1005	3.9867	2.1907	2.1798	2.1840	4.9169	3.9050	4.8359
C4	2.5630	1.5105	3.1764		4.1623	1.5403	3.5204	2.2097	2.7738	1.0970	3.9867	1.1005	4.9169	3.9050	4.8359	2.1907	2.1798	2.1840
C5	2.5246	3.5592	1.5403	4.1623		5.4080	2.9024	4.4173	2.1712	3.6530	2.1665	4.6975	1.0977	1.0972	1.0980	6.0752	5.3175	6.0779
C6	3.5592	2.5246	4.1623	1.5403	5.4080		4.4173	2.9024	3.6530	2.1712	4.6975	2.1665	6.0752	5.3175	6.0779	1.0977	1.0972	1.0980
H7	1.0938	2.0948	2.2097	3.5204	2.9024	4.4173		2.3644	3.1022	3.8027	2.4983	4.1467	3.8860	3.2968	2.7069	5.4299	4.3146	4.5974
H8	2.0948	1.0938	3.5204	2.2097	4.4173	2.9024	2.3644		3.8027	3.1022	4.1467	2.4983	5.4299	4.3146	4.5974	3.8860	3.2968	2.7069
H9	2.1591	2.7254	1.0970	2.7738	2.1712	3.6530	3.1022	3.8027		2.0767	1.7633	3.6285	2.5221	2.5186	3.0854	4.2251	3.3897	4.5121
H10	2.7254	2.1591	2.7738	1.0970	3.6530	2.1712	3.8027	3.1022	2.0767		3.6285	1.7633	4.2251	3.3897	4.5121	2.5221	2.5186	3.0854
H11	2.1350	3.2916	1.1005	3.9867	2.1665	4.6975	2.4983	4.1467	1.7633	3.6285		4.9073	2.4999	3.0798	2.5310	5.4884	4.1993	5.3342
H12	3.2916	2.1350	3.9867	1.1005	4.6975	2.1665	4.1467	2.4983	3.6285	1.7633	4.9073		5.4884	4.1993	5.3342	2.4999	3.0798	2.5310
H13	3.4804	4.5042	2.1907	4.9169	1.0977	6.0752	3.8860	5.4299	2.5221	4.2251	2.4999	5.4884		1.7815	1.7785	6.6409	5.8895	6.8518
H14	2.7991	3.4927	2.1798	3.9050	1.0972	5.3175	3.2968	4.3146	2.5186	3.3897	3.0798	4.1993	1.7815		1.7744	5.8895	5.4435	5.9795
H15	2.7627	3.9338	2.1840	4.8359	1.0980	6.0779	2.7069	4.5974	3.0854	4.5121	2.5310	5.3342	1.7785	1.7744		6.8518	5.9795	6.6117
H16	4.5042	3.4804	4.9169	2.1907	6.0752	1.0977	5.4299	3.8860	4.2251	2.5221	5.4884	2.4999	6.6409	5.8895	6.8518		1.7815	1.7785
H17	3.4927	2.7991	3.9050	2.1798	5.3175	1.0972	4.3146	3.2968	3.3897	2.5186	4.1993	3.0798	5.8895	5.4435	5.9795	1.7815		1.7744
H18	3.9338	2.7627	4.8359	2.1840	6.0779	1.0980	4.5974	2.7069	4.5121	3.0854	5.3342	2.5310	6.8518	5.9795	6.6117	1.7785	1.7744

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	127.189	C1	C2	H8	117.623
C1	C3	C5	111.689	C1	C3	H9	110.795
C1	C3	H11	108.694	C2	C1	C3	127.189
C2	C1	H7	117.623	C2	C4	C6	111.689
C2	C4	H10	110.795	C2	C4	H12	108.694
C3	C1	H7	115.162	C3	C5	H13	111.182
C3	C5	H14	110.346	C3	C5	H15	110.629
C4	C2	H8	115.162	C4	C6	H16	111.182
C4	C6	H17	110.346	C4	C6	H18	110.629
C5	C3	H9	109.683	C5	C3	H11	109.117
C6	C4	H10	109.683	C6	C4	H12	109.117
H9	C3	H11	106.718	H10	C4	H12	106.718
H13	C5	H14	108.519	H13	C5	H15	108.196
H14	C5	H15	107.866	H16	C6	H17	108.519
H16	C6	H18	108.196	H17	C6	H18	107.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP4/6-311G**

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: MP4/6-311G**

States and conformations

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