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/CEP-31G

	hartrees
Energy at 0K	-40.955138
Energy at 298.15K	-40.962094
HF Energy	-40.599779
Nuclear repulsion energy	86.769345

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3077	13.82
2	A'	3132	3027	61.73
3	A'	3127	3022	10.15
4	A'	3085	2981	38.81
5	A'	3024	2922	45.28
6	A'	1695	1638	0.71
7	A'	1529	1478	12.81
8	A'	1506	1455	1.53
9	A'	1463	1414	5.28
10	A'	1362	1316	23.28
11	A'	1353	1307	10.58
12	A'	1313	1269	3.55
13	A'	1136	1098	0.99
14	A'	1065	1029	6.73
15	A'	924	893	7.34
16	A'	681	658	15.09
17	A'	560	541	5.46
18	A'	327	316	0.82
19	A'	170	165	1.39
20	A"	3169	3062	21.92
21	A"	3115	3010	47.82
22	A"	1502	1452	10.00
23	A"	1184	1144	5.76
24	A"	1094	1057	1.13
25	A"	999	966	71.27
26	A"	975	942	0.11
27	A"	738	713	0.42
28	A"	236	228	7.72
29	A"	194	187	1.33
30	A"	84	81	1.67

Unscaled Zero Point Vibrational Energy (zpe) 21962.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 21222.2 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/CEP-31G

A	B	C
0.32154	0.05675	0.04915

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.360	0.340	0.000
C2	0.000	1.062	0.000
C3	1.259	0.482	0.000
C4	2.563	1.305	0.000
Cl5	-1.226	-1.553	0.000
H6	-1.948	0.588	0.905
H7	-1.948	0.588	-0.905
H8	-0.088	2.165	0.000
H9	1.352	-0.615	0.000
H10	2.346	2.394	0.000
H11	3.178	1.071	0.897
H12	3.178	1.071	-0.897

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5395	2.6225	4.0393	1.8983	1.1076	1.1076	2.2242	2.8752	4.2372	4.6827	4.6827
C2	1.5395		1.3864	2.5741	2.8885	2.1996	2.1996	1.1065	2.1547	2.6981	3.3020	3.3020
C3	2.6225	1.3864		1.5419	3.2118	3.3338	3.3338	2.1562	1.1012	2.2001	2.1986	2.1986
C4	4.0393	2.5741	1.5419		4.7459	4.6559	4.6559	2.7868	2.2705	1.1104	1.1123	1.1123
Cl5	1.8983	2.8885	3.2118	4.7459		2.4341	2.4341	3.8886	2.7430	5.3239	5.2044	5.2044
H6	1.1076	2.1996	3.3338	4.6559	2.4341		1.8109	2.6011	3.6270	4.7457	5.1483	5.4546
H7	1.1076	2.1996	3.3338	4.6559	2.4341	1.8109		2.6011	3.6270	4.7457	5.4546	5.1483
H8	2.2242	1.1065	2.1562	2.7868	3.8886	2.6011	2.6011		3.1315	2.4453	3.5591	3.5591
H9	2.8752	2.1547	1.1012	2.2705	2.7430	3.6270	3.6270	3.1315		3.1699	2.6427	2.6427
H10	4.2372	2.6981	2.2001	1.1104	5.3239	4.7457	4.7457	2.4453	3.1699		1.8015	1.8015
H11	4.6827	3.3020	2.1986	1.1123	5.2044	5.1483	5.4546	3.5591	2.6427	1.8015		1.7933
H12	4.6827	3.3020	2.1986	1.1123	5.2044	5.4546	5.1483	3.5591	2.6427	1.8015	1.7933

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	127.279	C1	C2	H8	113.394
C2	C1	Cl5	113.924	C2	C1	H6	111.349
C2	C1	H7	111.349	C2	C3	C4	122.963
C2	C3	H9	119.594	C3	C2	H8	119.327
C3	C4	H10	111.053	C3	C4	H11	110.818
C3	C4	H12	110.818	C4	C3	H9	117.443
Cl5	C1	H6	105.091	Cl5	C1	H7	105.091
H6	C1	H7	109.665	H10	C4	H11	108.292
H10	C4	H12	108.292	H11	C4	H12	107.441

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-40.958969
Energy at 298.15K	-40.965937
HF Energy	-40.603958
Nuclear repulsion energy	85.679657

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3091	24.76
2	A	3167	3060	10.14
3	A	3144	3038	66.24
4	A	3129	3024	6.37
5	A	3116	3011	44.24
6	A	3102	2997	38.63
7	A	3026	2924	42.44
8	A	1683	1627	8.08
9	A	1527	1476	13.36
10	A	1502	1452	12.12
11	A	1501	1451	3.79
12	A	1462	1413	4.00
13	A	1367	1321	13.58
14	A	1350	1305	1.87
15	A	1326	1281	32.27
16	A	1222	1181	4.00
17	A	1137	1098	1.68
18	A	1108	1070	5.18
19	A	1093	1056	2.14
20	A	1015	981	64.60
21	A	973	941	9.75
22	A	895	864	2.57
23	A	810	783	6.23
24	A	649	627	55.97
25	A	487	470	2.43
26	A	338	327	3.47
27	A	275	266	2.18
28	A	199	192	1.49
29	A	153	148	2.36
30	A	86	83	0.51

Unscaled Zero Point Vibrational Energy (zpe) 22020.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 21278.0 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 MP2/CEP-31G

A	B	C
0.44649	0.04599	0.04426

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	0.883	0.081
C2	0.545	0.227	0.475
C3	1.652	0.220	-0.365
C4	3.008	-0.410	0.006
Cl5	-2.173	-0.423	-0.090
H6	-1.153	1.579	0.852
H7	-0.712	1.379	-0.905
H8	0.594	-0.252	1.467
H9	1.569	0.690	-1.362
H10	2.968	-0.862	1.019
H11	3.284	-1.205	-0.721
H12	3.818	0.351	-0.007

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5252	2.5544	3.9978	1.9216	1.1059	1.1052	2.2545	2.7587	4.2343	4.6341	4.6243
C2	1.5252		1.3896	2.5868	2.8511	2.2034	2.1932	1.1027	2.1537	2.7116	3.3142	3.3112
C3	2.5544	1.3896		1.5405	3.8884	3.3464	2.6873	2.1673	1.1058	2.1950	2.1958	2.2000
C4	3.9978	2.5868	1.5405		5.1818	4.6891	4.2268	2.8255	2.2704	1.1098	1.1122	1.1123
Cl5	1.9216	2.8511	3.8884	5.1818		2.4368	2.4591	3.1796	4.1062	5.2775	5.5490	6.0420
H6	1.1059	2.2034	3.3464	4.6891	2.4368		1.8228	2.6051	3.6199	4.7928	5.4697	5.1927
H7	1.1052	2.1932	2.6873	4.2268	2.4591	1.8228		3.1609	2.4257	4.7183	4.7621	4.7314
H8	2.2545	1.1027	2.1673	2.8255	3.1796	2.6051	3.1609		3.1372	2.4912	3.5958	3.5961
H9	2.7587	2.1537	1.1058	2.2704	4.1062	3.6199	2.4257	3.1372		3.1683	2.6356	2.6483
H10	4.2343	2.7116	2.1950	1.1098	5.2775	4.7928	4.7183	2.4912	3.1683		1.8016	1.8021
H11	4.6341	3.3142	2.1958	1.1122	5.5490	5.4697	4.7621	3.5958	2.6356	1.8016		1.7938
H12	4.6243	3.3112	2.2000	1.1123	6.0420	5.1927	4.7314	3.5961	2.6483	1.8021	1.7938

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	122.347	C1	C2	H8	117.264
C2	C1	Cl5	111.096	C2	C1	H6	112.773
C2	C1	H7	111.992	C2	C3	C4	123.886
C2	C3	H9	118.891	C3	C2	H8	120.389
C3	C4	H10	110.782	C3	C4	H11	110.695
C3	C4	H12	111.026	C4	C3	H9	117.224
Cl5	C1	H6	103.913	Cl5	C1	H7	105.472
H6	C1	H7	111.059	H10	C4	H11	108.349
H10	C4	H12	108.386	H11	C4	H12	107.487

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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