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=FULL/3-21G

	hartrees
Energy at 0K	-612.379579
Energy at 298.15K	-612.386624
HF Energy	-611.960741
Nuclear repulsion energy	201.680631

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3064	3.94
2	A'	3153	3010	18.44
3	A'	3149	3007	6.90
4	A'	3143	3000	5.99
5	A'	3076	2937	16.67
6	A'	1727	1649	0.71
7	A'	1597	1525	10.83
8	A'	1565	1494	2.72
9	A'	1496	1428	3.63
10	A'	1393	1330	4.35
11	A'	1386	1323	12.63
12	A'	1319	1259	13.58
13	A'	1142	1090	3.77
14	A'	1047	1000	5.68
15	A'	930	888	8.84
16	A'	678	647	14.16
17	A'	564	539	8.40
18	A'	338	322	1.03
19	A'	180	172	1.27
20	A"	3205	3060	3.72
21	A"	3140	2998	16.67
22	A"	1585	1514	6.77
23	A"	1234	1179	1.31
24	A"	1136	1085	0.04
25	A"	1023	976	47.03
26	A"	962	918	0.04
27	A"	748	714	0.43
28	A"	239	228	6.44
29	A"	190	181	0.68
30	A"	94	90	1.80

Unscaled Zero Point Vibrational Energy (zpe) 22322.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 21313.5 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/3-21G

A	B	C
0.32276	0.05896	0.05081

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.337	0.362	0.000
C2	0.000	1.060	0.000
C3	1.213	0.492	0.000
C4	2.515	1.275	0.000
Cl5	-1.191	-1.545	0.000
H6	-1.920	0.585	0.894
H7	-1.920	0.585	-0.894
H8	-0.089	2.148	0.000
H9	1.293	-0.592	0.000
H10	2.319	2.353	0.000
H11	3.113	1.030	0.886
H12	3.113	1.030	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5087	2.5537	3.9590	1.9124	1.0905	1.0905	2.1796	2.7976	4.1637	4.5864	4.5864
C2	1.5087		1.3395	2.5242	2.8650	2.1703	2.1703	1.0919	2.0978	2.6553	3.2366	3.2366
C3	2.5537	1.3395		1.5191	3.1517	3.2592	3.2592	2.1069	1.0869	2.1649	2.1641	2.1641
C4	3.9590	2.5242	1.5191		4.6574	4.5762	4.5762	2.7467	2.2312	1.0957	1.0963	1.0963
Cl5	1.9124	2.8650	3.1517	4.6574		2.4229	2.4229	3.8547	2.6611	5.2462	5.0937	5.0937
H6	1.0905	2.1703	3.2592	4.5762	2.4229		1.7888	2.5678	3.5365	4.6790	5.0521	5.3566
H7	1.0905	2.1703	3.2592	4.5762	2.4229	1.7888		2.5678	3.5365	4.6790	5.3566	5.0521
H8	2.1796	1.0919	2.1069	2.7467	3.8547	2.5678	2.5678		3.0690	2.4171	3.5053	3.5053
H9	2.7976	2.0978	1.0869	2.2312	2.6611	3.5365	3.5365	3.0690		3.1186	2.5938	2.5938
H10	4.1637	2.6553	2.1649	1.0957	5.2462	4.6790	4.6790	2.4171	3.1186		1.7787	1.7787
H11	4.5864	3.2366	2.1641	1.0963	5.0937	5.0521	5.3566	3.5053	2.5938	1.7787		1.7715
H12	4.5864	3.2366	2.1641	1.0963	5.0937	5.3566	5.0521	3.5053	2.5938	1.7787	1.7715

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	127.324	C1	C2	H8	112.904
C2	C1	Cl5	113.213	C2	C1	H6	112.228
C2	C1	H7	112.228	C2	C3	C4	123.894
C2	C3	H9	119.305	C3	C2	H8	119.773
C3	C4	H10	110.727	C3	C4	H11	110.635
C3	C4	H12	110.635	C4	C3	H9	116.802
Cl5	C1	H6	104.207	Cl5	C1	H7	104.207
H6	C1	H7	110.197	H10	C4	H11	108.475
H10	C4	H12	108.475	H11	C4	H12	107.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-612.381837
Energy at 298.15K	-612.388859
HF Energy	-611.963808
Nuclear repulsion energy	197.332371

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3085	4.58
2	A	3187	3043	10.06
3	A	3166	3023	20.34
4	A	3155	3013	8.47
5	A	3149	3007	2.68
6	A	3139	2997	14.68
7	A	3077	2938	13.74
8	A	1709	1632	6.41
9	A	1594	1522	10.67
10	A	1584	1512	8.11
11	A	1564	1493	5.13
12	A	1496	1428	4.69
13	A	1407	1343	1.47
14	A	1386	1324	0.10
15	A	1312	1253	43.75
16	A	1236	1180	2.87
17	A	1147	1095	1.51
18	A	1133	1082	0.07
19	A	1075	1026	9.06
20	A	1023	977	40.89
21	A	976	931	7.94
22	A	885	845	2.07
23	A	811	774	7.77
24	A	638	609	60.54
25	A	505	482	2.36
26	A	346	330	3.64
27	A	285	272	2.28
28	A	197	188	1.49
29	A	154	147	2.14
30	A	84	80	0.65

Unscaled Zero Point Vibrational Energy (zpe) 22323.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 21314.8 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/3-21G

A	B	C
0.44271	0.04783	0.04579

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.744	0.904	0.065
C2	0.545	0.256	0.452
C3	1.616	0.209	-0.358
C4	2.945	-0.423	0.015
Cl5	-2.136	-0.432	-0.079
H6	-1.132	1.591	0.815
H7	-0.704	1.373	-0.918
H8	0.583	-0.188	1.444
H9	1.552	0.646	-1.356
H10	2.901	-0.838	1.027
H11	3.195	-1.232	-0.682
H12	3.753	0.317	-0.025

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4937	2.4972	3.9208	1.9350	1.0884	1.0897	2.2044	2.7128	4.1529	4.5426	4.5365
C2	1.4937		1.3441	2.5321	2.8186	2.1734	2.1637	1.0885	2.1056	2.6605	3.2437	3.2439
C3	2.4972	1.3441		1.5174	3.8174	3.2922	2.6555	2.1155	1.0909	2.1598	2.1613	2.1651
C4	3.9208	2.5321	1.5174		5.0818	4.6166	4.1721	2.7704	2.2270	1.0953	1.0964	1.0964
Cl5	1.9350	2.8186	3.8174	5.0818		2.4294	2.4522	3.1266	4.0496	5.1728	5.4242	5.9370
H6	1.0884	2.1734	3.2922	4.6166	2.4294		1.7986	2.5501	3.5790	4.7119	5.3783	5.1175
H7	1.0897	2.1637	2.6555	4.1721	2.4522	1.7986		3.1105	2.4105	4.6544	4.6944	4.6668
H8	2.2044	1.0885	2.1155	2.7704	3.1266	2.5501	3.1105		3.0783	2.4424	3.5256	3.5299
H9	2.7128	2.1056	1.0909	2.2270	4.0496	3.5790	2.4105	3.0783		3.1143	2.5839	2.5930
H10	4.1529	2.6605	2.1598	1.0953	5.1728	4.7119	4.6544	2.4424	3.1143		1.7788	1.7793
H11	4.5426	3.2437	2.1613	1.0964	5.4242	5.3783	4.6944	3.5256	2.5839	1.7788		1.7724
H12	4.5365	3.2439	2.1651	1.0964	5.9370	5.1175	4.6668	3.5299	2.5930	1.7793	1.7724

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	123.188	C1	C2	H8	116.349
C2	C1	Cl5	109.912	C2	C1	H6	113.717
C2	C1	H7	112.832	C2	C3	C4	124.363
C2	C3	H9	119.337	C3	C2	H8	120.463
C3	C4	H10	110.473	C3	C4	H11	110.524
C3	C4	H12	110.831	C4	C3	H9	116.300
Cl5	C1	H6	103.358	Cl5	C1	H7	104.861
H6	C1	H7	111.341	H10	C4	H11	108.509
H10	C4	H12	108.558	H11	C4	H12	107.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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