CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-615.708636
Energy at 298.15K	-615.715718
HF Energy	-615.007832
Nuclear repulsion energy	205.048182

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3029	7.51
2	A'	3160	2984	18.29
3	A'	3145	2970	16.26
4	A'	3105	2932	19.68
5	A'	3062	2892	25.65
6	A'	1793	1693	0.56
7	A'	1546	1460	9.37
8	A'	1533	1447	2.68
9	A'	1471	1389	3.77
10	A'	1389	1311	28.03
11	A'	1363	1287	3.83
12	A'	1344	1270	1.58
13	A'	1154	1090	0.15
14	A'	1084	1024	8.22
15	A'	945	892	6.88
16	A'	746	704	17.02
17	A'	598	564	3.24
18	A'	341	322	0.93
19	A'	180	170	0.75
20	A"	3153	2977	8.80
21	A"	3124	2950	22.03
22	A"	1531	1446	6.01
23	A"	1241	1172	2.23
24	A"	1099	1037	0.39
25	A"	1004	948	30.94
26	A"	985	930	3.66
27	A"	734	693	0.23
28	A"	238	225	4.68
29	A"	194	183	0.72
30	A"	101	95	1.55

Unscaled Zero Point Vibrational Energy (zpe) 22284.4 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 21043.2 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 CCSD/6-31G*

A	B	C
0.35106	0.05987	0.05214

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.318	0.291	0.000
C2	0.000	1.014	0.000
C3	1.224	0.477	0.000
C4	2.494	1.281	0.000
Cl5	-1.194	-1.497	0.000
H6	-1.904	0.563	0.885
H7	-1.904	0.563	-0.885
H8	-0.112	2.102	0.000
H9	1.332	-0.607	0.000
H10	2.286	2.358	0.000
H11	3.104	1.050	0.883
H12	3.104	1.050	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5037	2.5490	3.9390	1.7927	1.0950	1.0950	2.1761	2.7983	4.1551	4.5732	4.5732
C2	1.5037		1.3364	2.5083	2.7810	2.1474	2.1474	1.0934	2.0981	2.6519	3.2274	3.2274
C3	2.5490	1.3364		1.5035	3.1218	3.2516	3.2516	2.1030	1.0895	2.1601	2.1549	2.1549
C4	3.9390	2.5083	1.5035		4.6180	4.5433	4.5433	2.7316	2.2174	1.0963	1.0981	1.0981
Cl5	1.7927	2.7810	3.1218	4.6180		2.3515	2.3515	3.7585	2.6785	5.1939	5.0739	5.0739
H6	1.0950	2.1474	3.2516	4.5433	2.3515		1.7692	2.5227	3.5526	4.6436	5.0317	5.3332
H7	1.0950	2.1474	3.2516	4.5433	2.3515	1.7692		2.5227	3.5526	4.6436	5.3332	5.0317
H8	2.1761	1.0934	2.1030	2.7316	3.7585	2.5227	2.5227		3.0694	2.4113	3.4966	3.4966
H9	2.7983	2.0981	1.0895	2.2174	2.6785	3.5526	3.5526	3.0694		3.1147	2.5819	2.5819
H10	4.1551	2.6519	2.1601	1.0963	5.1939	4.6436	4.6436	2.4113	3.1147		1.7776	1.7776
H11	4.5732	3.2274	2.1549	1.0981	5.0739	5.0317	5.3332	3.4966	2.5819	1.7776		1.7663
H12	4.5732	3.2274	2.1549	1.0981	5.0739	5.3332	5.0317	3.4966	2.5819	1.7776	1.7663

picture of 2-Butene, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.566	C1	C2	H8	112.886
C2	C1	Cl5	114.772	C2	C1	H6	110.462
C2	C1	H7	110.462	C2	C3	C4	123.962
C2	C3	H9	119.386	C3	C2	H8	119.548
C3	C4	H10	111.418	C3	C4	H11	110.889
C3	C4	H12	110.889	C4	C3	H9	116.653
Cl5	C1	H6	106.525	Cl5	C1	H7	106.525
H6	C1	H7	107.765	H10	C4	H11	108.200
H10	C4	H12	108.200	H11	C4	H12	107.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCSD/6-31G*

	hartrees
Energy at 0K	-615.710520
Energy at 298.15K	-615.717582
HF Energy	-615.010463
Nuclear repulsion energy	200.881761

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 CCSD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3013	19.01
2	A	3177	3000	2.25
3	A	3165	2989	26.21
4	A	3147	2972	6.37
5	A	3126	2952	20.32
6	A	3121	2947	17.87
7	A	3063	2893	23.41
8	A	1783	1684	5.82
9	A	1544	1458	10.05
10	A	1534	1448	2.92
11	A	1531	1445	6.86
12	A	1470	1388	2.71
13	A	1390	1312	12.45
14	A	1363	1287	2.43
15	A	1337	1262	32.17
16	A	1242	1173	1.48
17	A	1160	1096	0.53
18	A	1126	1063	2.29
19	A	1098	1037	0.74
20	A	1006	950	32.70
21	A	983	928	7.49
22	A	914	863	1.70
23	A	813	767	19.62
24	A	728	688	34.42
25	A	500	472	1.52
26	A	363	343	1.96
27	A	280	265	1.97
28	A	199	188	0.95
29	A	160	151	1.72
30	A	84	79	0.43

Unscaled Zero Point Vibrational Energy (zpe) 22298.2 cm^-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 21056.2 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 CCSD/6-31G*

A	B	C
0.49412	0.04875	0.04702

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

Geometric Data calculated at CCSD/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.783	0.818	0.128
C2	0.517	0.152	0.451
C3	1.605	0.253	-0.322
C4	2.932	-0.382	-0.016
Cl5	-2.102	-0.393	-0.111
H6	-1.119	1.470	0.940
H7	-0.714	1.403	-0.793
H8	0.544	-0.430	1.373
H9	1.547	0.832	-1.247
H10	2.895	-0.946	0.923
H11	3.229	-1.070	-0.819
H12	3.721	0.377	0.069

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4954	2.4947	3.9069	1.8070	1.0936	1.0930	2.2069	2.7052	4.1554	4.5341	4.5258
C2	1.4954		1.3385	2.5178	2.7332	2.1560	2.1505	1.0913	2.0990	2.6616	3.2348	3.2349
C3	2.4947	1.3385		1.5027	3.7689	3.2390	2.6309	2.1129	1.0931	2.1562	2.1529	2.1554
C4	3.9069	2.5178	1.5027		5.0352	4.5556	4.1333	2.7631	2.2156	1.0960	1.0980	1.0981
Cl5	1.8070	2.7332	3.7689	5.0352		2.3538	2.3700	3.0345	4.0132	5.1324	5.4204	5.8766
H6	1.0936	2.1560	3.2390	4.5556	2.3538		1.7809	2.5616	3.5063	4.6841	5.3335	5.0374
H7	1.0930	2.1505	2.6309	4.1333	2.3700	1.7809		3.1040	2.3754	4.6349	4.6543	4.6329
H8	2.2069	1.0913	2.1129	2.7631	3.0345	2.5616	3.1040		3.0762	2.4480	3.5246	3.5275
H9	2.7052	2.0990	1.0931	2.2156	4.0132	3.5063	2.3754	3.0762		3.1123	2.5752	2.5818
H10	4.1554	2.6616	2.1562	1.0960	5.1324	4.6841	4.6349	2.4480	3.1123		1.7780	1.7783
H11	4.5341	3.2348	2.1529	1.0980	5.4204	5.3335	4.6543	3.5246	2.5752	1.7780		1.7675
H12	4.5258	3.2349	2.1554	1.0981	5.8766	5.0374	4.6329	3.5275	2.5818	1.7783	1.7675

picture of 2-Butene, 1-chloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.270	C1	C2	H8	116.247
C2	C1	Cl5	111.370	C2	C1	H6	111.830
C2	C1	H7	111.422	C2	C3	C4	124.686
C2	C3	H9	119.013	C3	C2	H8	120.482
C3	C4	H10	111.179	C3	C4	H11	110.784
C3	C4	H12	110.979	C4	C3	H9	116.300
Cl5	C1	H6	105.847	Cl5	C1	H7	107.034
H6	C1	H7	109.070	H10	C4	H11	108.271
H10	C4	H12	108.291	H11	C4	H12	107.194

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: CCSD/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)