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	hartrees
Energy at 0K	-614.774542
Energy at 298.15K
HF Energy	-613.903937
Nuclear repulsion energy	198.074507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3306	1.15
2	A'	3297	3297	3.10
3	A'	3213	3213	4.30
4	A'	3204	3204	0.62
5	A'	3199	3199	1.17
6	A'	1736	1736	5.37
7	A'	1674	1674	35.05
8	A'	1476	1476	0.82
9	A'	1427	1427	5.99
10	A'	1335	1335	0.14
11	A'	1273	1273	41.92
12	A'	1052	1052	3.09
13	A'	923	923	8.46
14	A'	660	660	17.52
15	A'	533	533	1.16
16	A'	395	395	1.66
17	A'	251	251	0.07
18	A"	1024	1024	16.93
19	A"	965	965	36.99
20	A"	925	925	39.36
21	A"	772	772	1.23
22	A"	683	683	0.01
23	A"	422	422	8.92
24	A"	146	146	0.32

Atom	x (Å)	y (Å)
C1	-0.289	1.880
C2	0.000	0.579
C3	1.370	0.061
C4	1.726	-1.223
Cl5	-1.291	-0.585
H6	0.516	2.601
H7	-1.306	2.239
H8	2.130	0.833
H9	2.769	-1.500
H10	0.993	-2.016

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3332	2.4618	3.7001	2.6603	1.0803	1.0780	2.6358	4.5584	4.1015
C2	1.3332		1.4643	2.4950	1.7375	2.0868	2.1124	2.1450	3.4626	2.7781
C3	2.4618	1.4643		1.3329	2.7379	2.6792	3.4499	1.0832	2.0967	2.1112
C4	3.7001	2.4950	1.3329		3.0835	4.0108	4.6020	2.0957	1.0794	1.0798
Cl5	2.6603	1.7375	2.7379	3.0835		3.6618	2.8239	3.7028	4.1619	2.6952
H6	1.0803	2.0868	2.6792	4.0108	3.6618		1.8567	2.3936	4.6792	4.6413
H7	1.0780	2.1124	3.4499	4.6020	2.8239	1.8567		3.7120	5.5305	4.8364
H8	2.6358	2.1450	1.0832	2.0957	3.7028	2.3936	3.7120		2.4194	3.0677
H9	4.5584	3.4626	2.0967	1.0794	4.1619	4.6792	5.5305	2.4194		1.8497
H10	4.1015	2.7781	2.1112	1.0798	2.6952	4.6413	4.8364	3.0677	1.8497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.217	C1	C2	Cl5	119.495
C2	C1	H6	119.312	C2	C1	H7	121.997
C2	C3	C4	126.178	C2	C3	H8	113.862
C3	C2	Cl5	117.289	C3	C4	H9	120.357
C3	C4	H10	121.754	C4	C3	H8	119.960
H6	C1	H7	118.691	H9	C4	H10	117.889

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)

using model chemistry: MP3/6-311+G(3df,2p)

States and conformations

	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 CH2CClCHCH2 (1,3-Butadiene, 2-chloro-)

using model chemistry: MP3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CClCHCH₂ (1,3-Butadiene, 2-chloro-)