CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-235.094320
Energy at 298.15K	-235.106699
HF Energy	-234.198901
Nuclear repulsion energy	231.911741

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 MP2=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3031	60.62
2	A	3217	3021	2.86
3	A	3211	3016	51.36
4	A	3189	2995	1.66
5	A	3117	2927	7.49
6	A	3115	2925	1.28
7	A	1731	1626	2.03
8	A	1551	1457	10.20
9	A	1544	1450	3.51
10	A	1538	1445	0.15
11	A	1451	1362	0.17
12	A	1379	1295	0.14
13	A	1329	1248	0.08
14	A	1300	1221	0.37
15	A	1117	1050	0.61
16	A	1098	1031	0.49
17	A	1046	982	0.62
18	A	991	930	0.57
19	A	870	817	0.54
20	A	794	746	0.51
21	A	523	491	0.14
22	A	324	304	0.00
23	A	217	204	0.01
24	A	197	185	0.00
25	A	42	39	0.01
26	B	3216	3021	66.02
27	B	3211	3015	3.92
28	B	3202	3007	6.78
29	B	3176	2983	5.10
30	B	3114	2925	73.40
31	B	3114	2924	34.82
32	B	1548	1454	4.89
33	B	1544	1450	8.25
34	B	1524	1431	1.14
35	B	1469	1380	4.00
36	B	1449	1361	5.21
37	B	1361	1278	8.63
38	B	1315	1235	0.01
39	B	1205	1132	0.22
40	B	1124	1055	7.20
41	B	1075	1010	2.15
42	B	936	879	5.42
43	B	828	777	4.03
44	B	766	720	44.04
45	B	565	530	4.30
46	B	364	342	1.26
47	B	246	231	0.08
48	B	37	35	0.12

Unscaled Zero Point Vibrational Energy (zpe) 37251.7 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 34986.8 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 MP2=FULL/6-31+G**

A	B	C
0.27301	0.05210	0.04959

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.007	0.673	0.877
C2	-0.007	-0.673	0.877
C3	-0.007	1.583	-0.314
C4	0.007	-1.583	-0.314
C5	-1.316	2.369	-0.410
C6	1.316	-2.369	-0.410
H7	0.001	1.172	1.842
H8	-0.001	-1.172	1.842
H9	0.153	1.021	-1.233
H10	-0.153	-1.021	-1.233
H11	0.825	2.287	-0.231
H12	-0.825	-2.287	-0.231
H13	-1.301	3.059	-1.253
H14	-2.159	1.691	-0.537
H15	-1.486	2.949	0.497
H16	1.301	-3.059	-1.253
H17	2.159	-1.691	-0.537
H18	1.486	-2.949	0.497

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3460	1.4989	2.5512	2.5068	3.5533	1.0864	2.0822	2.1431	2.7103	2.1218	3.2681	3.4557	2.7790	2.7481	4.4878	3.4950	3.9304
C2	1.3460		2.5512	1.4989	3.5533	2.5068	2.0822	1.0864	2.7103	2.1431	3.2681	2.1218	4.4878	3.4950	3.9304	3.4557	2.7790	2.7481
C3	1.4989	2.5512		3.1667	1.5299	4.1693	2.1945	3.4985	1.0891	2.7656	1.0930	3.9567	2.1759	2.1658	2.1702	4.9138	3.9319	4.8399
C4	2.5512	1.4989	3.1667		4.1693	1.5299	3.4985	2.1945	2.7656	1.0891	3.9567	1.0930	4.9138	3.9319	4.8399	2.1759	2.1658	2.1702
C5	2.5068	3.5533	1.5299	4.1693		5.4205	2.8705	4.3980	2.1567	3.6776	2.1505	4.6854	1.0895	1.0891	1.0897	6.0849	5.3455	6.0791
C6	3.5533	2.5068	4.1693	1.5299	5.4205		4.3980	2.8705	3.6776	2.1567	4.6854	2.1505	6.0849	5.3455	6.0791	1.0895	1.0891	1.0897
H7	1.0864	2.0822	2.1945	3.4985	2.8705	4.3980		2.3443	3.0820	3.7798	2.4936	4.1163	3.8517	3.2542	2.6789	5.4012	4.3021	4.5819
H8	2.0822	1.0864	3.4985	2.1945	4.3980	2.8705	2.3443		3.7798	3.0820	4.1163	2.4936	5.4012	4.3021	4.5819	3.8517	3.2542	2.6789
H9	2.1431	2.7103	1.0891	2.7656	2.1567	3.6776	3.0820	3.7798		2.0647	1.7490	3.5920	2.5033	2.5050	3.0648	4.2387	3.4444	4.5308
H10	2.7103	2.1431	2.7656	1.0891	3.6776	2.1567	3.7798	3.0820	2.0647		3.5920	1.7490	4.2387	3.4444	4.5308	2.5033	2.5050	3.0648
H11	2.1218	3.2681	1.0930	3.9567	2.1505	4.6854	2.4936	4.1163	1.7490	3.5920		4.8625	2.4824	3.0582	2.5123	5.4636	4.2064	5.3269
H12	3.2681	2.1218	3.9567	1.0930	4.6854	2.1505	4.1163	2.4936	3.5920	1.7490	4.8625		5.4636	4.2064	5.3269	2.4824	3.0582	2.5123
H13	3.4557	4.4878	2.1759	4.9138	1.0895	6.0849	3.8517	5.4012	2.5033	4.2387	2.4824	5.4636		1.7669	1.7636	6.6484	5.9198	6.8500
H14	2.7790	3.4950	2.1658	3.9319	1.0891	5.3455	3.2542	4.3021	2.5050	3.4444	3.0582	4.2064	1.7669		1.7611	5.9198	5.4840	5.9898
H15	2.7481	3.9304	2.1702	4.8399	1.0897	6.0791	2.6789	4.5819	3.0648	4.5308	2.5123	5.3269	1.7636	1.7611		6.8500	5.9898	6.6039
H16	4.4878	3.4557	4.9138	2.1759	6.0849	1.0895	5.4012	3.8517	4.2387	2.5033	5.4636	2.4824	6.6484	5.9198	6.8500		1.7669	1.7636
H17	3.4950	2.7790	3.9319	2.1658	5.3455	1.0891	4.3021	3.2542	3.4444	2.5050	4.2064	3.0582	5.9198	5.4840	5.9898	1.7669		1.7611
H18	3.9304	2.7481	4.8399	2.1702	6.0791	1.0897	4.5819	2.6789	4.5308	3.0648	5.3269	2.5123	6.8500	5.9898	6.6039	1.7636	1.7611

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	127.391	C1	C2	H8	117.349
C1	C3	C5	111.714	C1	C3	H9	110.813
C1	C3	H11	108.885	C2	C1	C3	127.391
C2	C1	H7	117.349	C2	C4	C6	111.714
C2	C4	H10	110.813	C2	C4	H12	108.885
C3	C1	H7	115.239	C3	C5	H13	111.222
C3	C5	H14	110.442	C3	C5	H15	110.755
C4	C2	H8	115.239	C4	C6	H16	111.222
C4	C6	H17	110.442	C4	C6	H18	110.755
C5	C3	H9	109.719	C5	C3	H11	109.008
C6	C4	H10	109.719	C6	C4	H12	109.008
H9	C3	H11	106.548	H10	C4	H12	106.548
H13	C5	H14	108.392	H13	C5	H15	108.057
H14	C5	H15	107.859	H16	C6	H17	108.392
H16	C6	H18	108.057	H17	C6	H18	107.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31+G**

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: MP2=FULL/6-31+G**

States and conformations

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