CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A
1	3	no	CS	¹A^'

Conformer 1 (CS)

Jump to S1C2 S1C3

Energy calculated at G4

	hartrees
Energy at 0K	-235.638874
Energy at 298.15K	-235.630467
HF Energy	-235.871297
Nuclear repulsion energy	225.134990

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3014	58.95
2	A'	3115	3006	2.68
3	A'	3101	2993	36.80
4	A'	3099	2991	6.27
5	A'	3029	2923	35.43
6	A'	3018	2912	35.79
7	A'	3015	2910	37.66
8	A'	3003	2898	8.65
9	A'	1742	1681	1.19
10	A'	1510	1457	2.35
11	A'	1492	1440	0.71
12	A'	1492	1440	6.45
13	A'	1477	1426	0.58
14	A'	1412	1363	1.09
15	A'	1410	1361	2.41
16	A'	1395	1346	0.03
17	A'	1344	1297	2.11
18	A'	1339	1292	2.12
19	A'	1274	1230	15.28
20	A'	1158	1117	1.20
21	A'	1088	1050	6.32
22	A'	1085	1047	2.25
23	A'	1042	1005	0.73
24	A'	922	890	3.96
25	A'	902	871	1.99
26	A'	515	497	0.19
27	A'	386	372	1.10
28	A'	307	297	0.65
29	A'	135	130	0.03
30	A"	3095	2986	54.16
31	A"	3061	2954	24.54
32	A"	3053	2946	29.78
33	A"	3024	2919	4.77
34	A"	1499	1446	4.97
35	A"	1479	1427	4.11
36	A"	1329	1282	0.02
37	A"	1260	1216	0.00
38	A"	1118	1079	0.00
39	A"	1070	1032	0.50
40	A"	1012	976	19.65
41	A"	888	857	0.15
42	A"	777	750	1.29
43	A"	710	685	1.55
44	A"	262	253	2.01
45	A"	235	227	0.02
46	A"	201	194	1.08
47	A"	92	89	0.04
48	A"	110i	106i	0.07

Unscaled Zero Point Vibrational Energy (zpe) 35992.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34732.7 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 B3LYP/6-31G(2df,p)

A	B	C
0.58866	0.03882	0.03742

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.635	3.195	0.000
C2	0.921	1.723	0.000
C3	0.000	0.762	0.000
C4	0.279	-0.725	0.000
C5	-0.996	-1.578	0.000
C6	-0.716	-3.082	0.000
H7	-0.441	3.393	0.000
H8	1.070	3.688	0.879
H9	1.070	3.688	-0.879
H10	1.975	1.442	0.000
H11	-1.052	1.051	0.000
H12	0.888	-0.992	0.875
H13	0.888	-0.992	-0.875
H14	-1.603	-1.315	-0.877
H15	-1.603	-1.315	0.877
H16	-1.644	-3.662	0.000
H17	-0.139	-3.377	-0.884
H18	-0.139	-3.377	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5002	2.5150	3.9368	5.0438	6.4205	1.0942	1.0975	1.0975	2.2067	2.7280	4.2854	4.2854	5.1110	5.1110	7.2256	6.6763	6.6763
C2	1.5002		1.3309	2.5308	3.8166	5.0753	2.1557	2.1579	2.1579	1.0910	2.0839	2.8525	2.8525	4.0457	4.0457	5.9639	5.2829	5.2829
C3	2.5150	1.3309		1.5130	2.5426	3.9094	2.6683	3.2372	3.2372	2.0893	1.0909	2.1517	2.1517	2.7663	2.7663	4.7189	4.2342	4.2342
C4	3.9368	2.5308	1.5130		1.5336	2.5575	4.1811	4.5688	4.5688	2.7529	2.2195	1.0989	1.0989	2.1582	2.1582	3.5098	2.8259	2.8259
C5	5.0438	3.8166	2.5426	1.5336		1.5299	5.0017	5.7242	5.7242	4.2369	2.6292	2.1582	2.1582	1.0979	1.0979	2.1824	2.1803	2.1803
C6	6.4205	5.0753	3.9094	2.5575	1.5299		6.4806	7.0559	7.0559	5.2641	4.1463	2.7754	2.7754	2.1621	2.1621	1.0945	1.0958	1.0958
H7	1.0942	2.1557	2.6683	4.1811	5.0017	6.4806		1.7732	1.7732	3.1058	2.4204	4.6652	4.6652	4.9284	4.9284	7.1566	6.8343	6.8343
H8	1.0975	2.1579	3.2372	4.5688	5.7242	7.0559	1.7732		1.7575	2.5753	3.4968	4.6835	5.0010	5.9380	5.6725	7.8837	7.3809	7.1674
H9	1.0975	2.1579	3.2372	4.5688	5.7242	7.0559	1.7732	1.7575		2.5753	3.4968	5.0010	4.6835	5.6725	5.9380	7.8837	7.1674	7.3809
H10	2.2067	1.0910	2.0893	2.7529	4.2369	5.2641	3.1058	2.5753	2.5753		3.0523	2.8065	2.8065	4.6021	4.6021	6.2572	5.3365	5.3365
H11	2.7280	2.0839	1.0909	2.2195	2.6292	4.1463	2.4204	3.4968	3.4968	3.0523		2.9500	2.9500	2.5831	2.5831	4.7497	4.6067	4.6067
H12	4.2854	2.8525	2.1517	1.0989	2.1582	2.7754	4.6652	4.6835	5.0010	2.8065	2.9500		1.7498	3.0621	2.5116	3.7817	3.1358	2.5964
H13	4.2854	2.8525	2.1517	1.0989	2.1582	2.7754	4.6652	5.0010	4.6835	2.8065	2.9500	1.7498		2.5116	3.0621	3.7817	2.5964	3.1358
H14	5.1110	4.0457	2.7663	2.1582	1.0979	2.1621	4.9284	5.9380	5.6725	4.6021	2.5831	3.0621	2.5116		1.7535	2.5050	2.5286	3.0809
H15	5.1110	4.0457	2.7663	2.1582	1.0979	2.1621	4.9284	5.6725	5.9380	4.6021	2.5831	2.5116	3.0621	1.7535		2.5050	3.0809	2.5286
H16	7.2256	5.9639	4.7189	3.5098	2.1824	1.0945	7.1566	7.8837	7.8837	6.2572	4.7497	3.7817	3.7817	2.5050	2.5050		1.7684	1.7684
H17	6.6763	5.2829	4.2342	2.8259	2.1803	1.0958	6.8343	7.3809	7.1674	5.3365	4.6067	3.1358	2.5964	2.5286	3.0809	1.7684		1.7670
H18	6.6763	5.2829	4.2342	2.8259	2.1803	1.0958	6.8343	7.1674	7.3809	5.3365	4.6067	2.5964	3.1358	3.0809	2.5286	1.7684	1.7670

picture of (E)-2-Hexene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.287	C1	C2	H10	115.633
C2	C1	H7	111.332	C2	C1	H8	111.270
C2	C1	H9	111.270	C2	C3	C4	125.415
C2	C3	H11	118.661	C3	C2	H10	119.079
C3	C4	C5	113.141	C3	C4	H12	109.768
C3	C4	H13	109.768	C4	C3	H11	115.924
C4	C5	C6	113.147	C4	C5	H14	109.091
C4	C5	H15	109.091	C5	C4	H12	109.047
C5	C4	H13	109.047	C5	C6	H16	111.413
C5	C6	H17	111.163	C5	C6	H18	111.163
C6	C5	H14	109.583	C6	C5	H15	109.583
H7	C1	H8	108.083	H7	C1	H9	108.083
H8	C1	H9	106.604	H12	C4	H13	105.803
H14	C5	H15	106.103	H16	C6	H17	107.697
H16	C6	H18	107.697	H17	C6	H18	107.523

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1 S1C3

Energy calculated at G4

	hartrees
Energy at 0K	-235.641879
Energy at 298.15K	-235.654633
HF Energy	-235.874692
Nuclear repulsion energy	226.120152

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	3016	54.11
2	A	3112	3003	16.24
3	A	3101	2992	36.53
4	A	3101	2992	6.11
5	A	3095	2987	52.88
6	A	3062	2955	23.95
7	A	3061	2953	20.79
8	A	3040	2934	10.65
9	A	3028	2922	33.57
10	A	3021	2915	25.38
11	A	3016	2911	37.25
12	A	2994	2889	25.88
13	A	1747	1686	0.51
14	A	1510	1457	2.97
15	A	1499	1447	4.23
16	A	1493	1441	4.85
17	A	1492	1440	2.76
18	A	1480	1428	4.24
19	A	1477	1426	1.58
20	A	1413	1364	0.46
21	A	1411	1362	1.76
22	A	1384	1336	1.56
23	A	1346	1299	0.76
24	A	1339	1292	0.35
25	A	1320	1273	0.13
26	A	1292	1247	10.99
27	A	1254	1211	0.58
28	A	1179	1138	0.04
29	A	1113	1074	0.27
30	A	1090	1052	2.06
31	A	1069	1031	0.68
32	A	1054	1017	6.25
33	A	1032	996	3.39
34	A	1017	981	19.63
35	A	925	893	4.43
36	A	900	868	1.79
37	A	873	843	0.33
38	A	784	756	0.43
39	A	746	719	2.22
40	A	530	511	0.14
41	A	387	373	1.01
42	A	309	298	0.74
43	A	283	273	1.23
44	A	246	237	0.06
45	A	213	205	0.59
46	A	143	138	0.23
47	A	96	93	0.05
48	A	77	75	0.16

Unscaled Zero Point Vibrational Energy (zpe) 36138.9 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34874.0 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 B3LYP/6-31G(2df,p)

A	B	C
0.49875	0.04004	0.03955

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	3.186	0.221	-0.157
C2	1.805	-0.360	-0.225
C3	0.744	0.091	0.442
C4	-0.643	-0.481	0.367
C5	-1.683	0.523	-0.162
C6	-3.102	-0.048	-0.194
H7	3.227	1.082	0.517
H8	3.914	-0.521	0.197
H9	3.531	0.547	-1.146
H10	1.683	-1.225	-0.877
H11	0.864	0.958	1.093
H12	-0.960	-0.812	1.367
H13	-0.641	-1.376	-0.268
H14	-1.387	0.845	-1.168
H15	-1.662	1.425	0.463
H16	-3.820	0.685	-0.573
H17	-3.159	-0.933	-0.837
H18	-3.431	-0.349	0.808

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5001	2.5177	3.9273	4.8781	6.2941	1.0941	1.0974	1.0974	2.2068	2.7385	4.5360	4.1478	4.7248	5.0341	7.0341	6.4849	6.7107
C2	1.5001		1.3314	2.5204	3.5979	4.9168	2.1571	2.1571	2.1568	1.0907	2.0882	3.2217	2.6482	3.5393	3.9598	5.7318	5.0339	5.3360
C3	2.5177	1.3314		1.5017	2.5376	3.9007	2.6747	3.2379	3.2398	2.0867	1.0915	2.1389	2.1385	2.7748	2.7514	4.7132	4.2329	4.2135
C4	3.9273	2.5204	1.5017		1.5396	2.5596	4.1761	4.5598	4.5567	2.7402	2.2066	1.1004	1.0974	2.1607	2.1641	3.5132	2.8262	2.8259
C5	4.8781	3.5979	2.5376	1.5396		1.5306	4.9880	5.7045	5.3058	3.8594	2.8725	2.1552	2.1688	1.0969	1.0979	2.1828	2.1810	2.1809
C6	6.2941	4.9168	3.9007	2.5596	1.5306		6.4687	7.0429	6.7277	4.9748	4.2896	2.7587	2.7978	2.1658	2.1625	1.0945	1.0958	1.0959
H7	1.0941	2.1571	2.6747	4.1761	4.9880	6.4687		1.7729	1.7731	3.1068	2.4358	4.6734	4.6495	4.9177	4.9018	7.1423	6.8321	6.8160
H8	1.0974	2.1571	3.2379	4.5598	5.7045	7.0429	1.7729		1.7575	2.5745	3.5065	5.0206	4.6574	5.6415	5.9121	7.8655	7.1600	7.3719
H9	1.0974	2.1568	3.2398	4.5567	5.3058	6.7277	1.7731	1.7575		2.5745	3.5070	5.3225	4.6765	4.9269	5.5075	7.3749	6.8587	7.2859
H10	2.2068	1.0907	2.0867	2.7402	3.8594	4.9748	3.1068	2.5745	2.5745		3.0534	3.4915	2.4066	3.7138	4.4735	5.8332	4.8507	5.4547
H11	2.7385	2.0882	1.0915	2.2066	2.8725	4.2896	2.4358	3.5065	3.5070	3.0534		2.5565	3.0930	3.1927	2.6452	4.9793	4.8467	4.4981
H12	4.5360	3.2217	2.1389	1.1004	2.1552	2.7587	4.6734	5.0206	5.3225	3.4915	2.5565		1.7589	3.0589	2.5135	3.7671	3.1164	2.5755
H13	4.1478	2.6482	2.1385	1.0974	2.1688	2.7978	4.6495	4.6574	4.6765	2.4066	3.0930	1.7589		2.5098	3.0702	3.8016	2.6195	3.1618
H14	4.7248	3.5393	2.7748	2.1607	1.0969	2.1658	4.9177	5.6415	4.9269	3.7138	3.1927	3.0589	2.5098		1.7533	2.5103	2.5322	3.0833
H15	5.0341	3.9598	2.7514	2.1641	1.0979	2.1625	4.9018	5.9121	5.5075	4.4735	2.6452	2.5135	3.0702	1.7533		2.5057	3.0814	2.5285
H16	7.0341	5.7318	4.7132	3.5132	2.1828	1.0945	7.1423	7.8655	7.3749	5.8332	4.9793	3.7671	3.8016	2.5103	2.5057		1.7684	1.7688
H17	6.4849	5.0339	4.2329	2.8262	2.1810	1.0958	6.8321	7.1600	6.8587	4.8507	4.8467	3.1164	2.6195	2.5322	3.0814	1.7684		1.7670
H18	6.7107	5.3360	4.2135	2.8259	2.1809	1.0959	6.8160	7.3719	7.2859	5.4547	4.4981	2.5755	3.1618	3.0833	2.5285	1.7688	1.7670

picture of (E)-2-Hexene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.400	C1	C2	H10	115.707
C2	C1	H7	111.409	C2	C1	H8	111.220
C2	C1	H9	111.218	C2	C3	C4	125.507
C2	C3	H11	118.946	C3	C2	H10	118.893
C3	C4	C5	113.043	C3	C4	H12	109.474
C3	C4	H13	109.620	C4	C3	H11	115.542
C4	C5	C6	112.964	C4	C5	H14	108.902
C4	C5	H15	109.183	C5	C4	H12	108.426
C5	C4	H13	109.587	C5	C6	H16	111.383
C5	C6	H17	111.168	C5	C6	H18	111.158
C6	C5	H14	109.868	C6	C5	H15	109.543
H7	C1	H8	108.075	H7	C1	H9	108.095
H8	C1	H9	106.626	H12	C4	H13	106.473
H14	C5	H15	106.149	H16	C6	H17	107.698
H16	C6	H18	107.728	H17	C6	H18	107.524

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)

using model chemistry: G4

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

Conformer 3 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-235.640980
Energy at 298.15K	-235.653797
HF Energy	-235.873486
Nuclear repulsion energy	228.807995

All results from a given calculation for C6H12 ((E)-2-Hexene)

using model chemistry: G4

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

Conformer 3 (CS)

All results from a given calculation for C₆H₁₂ ((E)-2-Hexene)