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 MP2/TZVP

	hartrees
Energy at 0K	-615.806648
Energy at 298.15K	-615.813719
HF Energy	-615.084640
Nuclear repulsion energy	205.873640

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3056	5.60
2	A'	3177	3011	18.62
3	A'	3173	3007	10.64
4	A'	3121	2959	18.64
5	A'	3077	2917	25.58
6	A'	1744	1653	0.39
7	A'	1521	1442	11.87
8	A'	1499	1421	3.12
9	A'	1440	1365	3.85
10	A'	1365	1294	33.48
11	A'	1341	1271	4.12
12	A'	1318	1249	0.46
13	A'	1142	1083	0.06
14	A'	1069	1013	8.17
15	A'	931	883	8.24
16	A'	744	705	16.20
17	A'	597	566	2.87
18	A'	342	324	0.86
19	A'	179	169	0.69
20	A"	3178	3013	4.63
21	A"	3152	2988	15.95
22	A"	1490	1412	6.93
23	A"	1207	1144	3.78
24	A"	1071	1015	0.59
25	A"	971	920	34.51
26	A"	963	913	7.34
27	A"	686	650	0.06
28	A"	236	224	4.93
29	A"	197	187	1.41
30	A"	100	95	1.31

Unscaled Zero Point Vibrational Energy (zpe) 22126.0 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 20973.2 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 MP2/TZVP

A	B	C
0.35109	0.06057	0.05266

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.313	0.300	0.000
C2	0.000	1.015	0.000
C3	1.217	0.470	0.000
C4	2.484	1.266	0.000
Cl5	-1.189	-1.490	0.000
H6	-1.890	0.570	0.883
H7	-1.890	0.570	-0.883
H8	-0.101	2.098	0.000
H9	1.310	-0.610	0.000
H10	2.281	2.337	0.000
H11	3.088	1.032	0.879
H12	3.088	1.032	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4950	2.5354	3.9180	1.7942	1.0890	1.0890	2.1688	2.7766	4.1310	4.5477	4.5477
C2	1.4950		1.3328	2.4967	2.7726	2.1332	2.1332	1.0881	2.0869	2.6364	3.2111	3.2111
C3	2.5354	1.3328		1.4962	3.1034	3.2315	3.2315	2.0939	1.0841	2.1485	2.1427	2.1427
C4	3.9180	2.4967	1.4962		4.5920	4.5165	4.5165	2.7154	2.2123	1.0902	1.0917	1.0917
Cl5	1.7942	2.7726	3.1034	4.5920		2.3483	2.3483	3.7496	2.6501	5.1658	5.0429	5.0429
H6	1.0890	2.1332	3.2315	4.5165	2.3483		1.7659	2.5135	3.5235	4.6152	5.0002	5.3014
H7	1.0890	2.1332	3.2315	4.5165	2.3483	1.7659		2.5135	3.5235	4.6152	5.3014	5.0002
H8	2.1688	1.0881	2.0939	2.7154	3.7496	2.5135	2.5135		3.0533	2.3935	3.4754	3.4754
H9	2.7766	2.0869	1.0841	2.2123	2.6501	3.5235	3.5235	3.0533		3.1021	2.5747	2.5747
H10	4.1310	2.6364	2.1485	1.0902	5.1658	4.6152	4.6152	2.3935	3.1021		1.7681	1.7681
H11	4.5477	3.2111	2.1427	1.0917	5.0429	5.0002	5.3014	3.4754	2.5747	1.7681		1.7572
H12	4.5477	3.2111	2.1427	1.0917	5.0429	5.3014	5.0002	3.4754	2.5747	1.7681	1.7572

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	127.338	C1	C2	H8	113.258
C2	C1	Cl5	114.605	C2	C1	H6	110.306
C2	C1	H7	110.306	C2	C3	C4	123.794
C2	C3	H9	119.059	C3	C2	H8	119.404
C3	C4	H10	111.370	C3	C4	H11	110.811
C3	C4	H12	110.811	C4	C3	H9	117.147
Cl5	C1	H6	106.499	Cl5	C1	H7	106.499
H6	C1	H7	108.356	H10	C4	H11	108.261
H10	C4	H12	108.261	H11	C4	H12	107.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-615.809278
Energy at 298.15K	-615.816364
HF Energy	-615.087354
Nuclear repulsion energy	201.740367

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3045	15.16
2	A	3199	3032	3.97
3	A	3188	3022	22.20
4	A	3173	3008	3.54
5	A	3153	2989	13.98
6	A	3136	2973	16.74
7	A	3078	2918	22.16
8	A	1733	1642	7.03
9	A	1519	1440	12.57
10	A	1495	1417	3.14
11	A	1491	1413	8.19
12	A	1438	1363	2.54
13	A	1370	1299	17.13
14	A	1345	1275	2.76
15	A	1323	1254	26.44
16	A	1233	1168	2.28
17	A	1149	1089	0.60
18	A	1119	1061	2.32
19	A	1073	1017	1.50
20	A	981	930	37.68
21	A	969	918	12.02
22	A	898	852	2.71
23	A	789	748	27.82
24	A	712	675	26.51
25	A	501	475	1.52
26	A	361	342	2.26
27	A	281	266	1.85
28	A	206	195	1.14
29	A	160	152	1.83
30	A	90	85	0.48

Unscaled Zero Point Vibrational Energy (zpe) 22187.6 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 21031.6 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/TZVP

A	B	C
0.48520	0.04952	0.04770

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

Geometric Data calculated at MP2/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	0.833	0.099
C2	0.514	0.192	0.454
C3	1.590	0.231	-0.337
C4	2.909	-0.387	-0.004
Cl5	-2.084	-0.404	-0.098
H6	-1.122	1.507	0.880
H7	-0.703	1.373	-0.842
H8	0.558	-0.318	1.412
H9	1.513	0.739	-1.296
H10	2.878	-0.878	0.969
H11	3.190	-1.129	-0.754
H12	3.699	0.367	0.018

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4841	2.4801	3.8837	1.8112	1.0874	1.0872	2.1970	2.6820	4.1273	4.5065	4.5000
C2	1.4841		1.3358	2.5062	2.7224	2.1418	2.1347	1.0857	2.0874	2.6447	3.2191	3.2191
C3	2.4801	1.3358		1.4948	3.7361	3.2346	2.6110	2.1036	1.0874	2.1432	2.1407	2.1431
C4	3.8837	2.5062	1.4948		4.9945	4.5407	4.1051	2.7457	2.2107	1.0897	1.0917	1.0917
Cl5	1.8112	2.7224	3.7361	4.9945		2.3520	2.3704	3.0438	3.9598	5.0972	5.3643	5.8354
H6	1.0874	2.1418	3.2346	4.5407	2.3520		1.7767	2.5363	3.5018	4.6574	5.3111	5.0281
H7	1.0872	2.1347	2.6110	4.1051	2.3704	1.7767		3.0866	2.3493	4.6008	4.6288	4.5967
H8	2.1970	1.0857	2.1036	2.7457	3.0438	2.5363	3.0866		3.0591	2.4274	3.5040	3.5042
H9	2.6820	2.0874	1.0874	2.2107	3.9598	3.5018	2.3493	3.0591		3.0990	2.5681	2.5772
H10	4.1273	2.6447	2.1432	1.0897	5.0972	4.6574	4.6008	2.4274	3.0990		1.7685	1.7687
H11	4.5065	3.2191	2.1407	1.0917	5.3643	5.3111	4.6288	3.5040	2.5681	1.7685		1.7579
H12	4.5000	3.2191	2.1431	1.0917	5.8354	5.0281	4.5967	3.5042	2.5772	1.7687	1.7579

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	123.078	C1	C2	H8	116.647
C2	C1	Cl5	111.019	C2	C1	H6	111.869
C2	C1	H7	111.300	C2	C3	C4	124.507
C2	C3	H9	118.600	C3	C2	H8	120.272
C3	C4	H10	111.076	C3	C4	H11	110.757
C3	C4	H12	110.946	C4	C3	H9	116.892
Cl5	C1	H6	105.749	Cl5	C1	H7	107.076
H6	C1	H7	109.573	H10	C4	H11	108.328
H10	C4	H12	108.353	H11	C4	H12	107.249

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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: MP2/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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