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	hartrees
Energy at 0K	-614.784829
Energy at 298.15K
HF Energy	-613.910003
Nuclear repulsion energy	198.087866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3312	1.20
2	A'	3303	3303	3.20
3	A'	3221	3221	4.59
4	A'	3212	3212	0.54
5	A'	3206	3206	1.08
6	A'	1741	1741	5.13
7	A'	1681	1681	34.40
8	A'	1482	1482	0.87
9	A'	1434	1434	5.74
10	A'	1337	1337	0.22
11	A'	1273	1273	41.47
12	A'	1054	1054	3.54
13	A'	922	922	8.48
14	A'	655	655	18.68
15	A'	531	531	1.18
16	A'	391	391	1.83
17	A'	249	249	0.07
18	A"	1022	1022	22.07
19	A"	954	954	35.08
20	A"	919	919	40.90
21	A"	767	767	1.10
22	A"	683	683	0.09
23	A"	424	424	8.20
24	A"	147	147	0.27

Atom	x (Å)	y (Å)
C1	-0.291	1.880
C2	0.000	0.580
C3	1.371	0.065
C4	1.725	-1.220
Cl5	-1.289	-0.588
H6	0.511	2.602
H7	-1.308	2.236
H8	2.130	0.836
H9	2.767	-1.498
H10	0.990	-2.009

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3328	2.4612	3.6982	2.6628	1.0791	1.0768	2.6369	4.5574	4.0947
C2	1.3328		1.4641	2.4929	1.7398	2.0856	2.1103	2.1450	3.4605	2.7713
C3	2.4612	1.4641		1.3327	2.7390	2.6783	3.4477	1.0816	2.0963	2.1083
C4	3.6982	2.4929	1.3327		3.0801	4.0096	4.5980	2.0945	1.0783	1.0786
Cl5	2.6628	1.7398	2.7390	3.0801		3.6631	2.8245	3.7037	4.1572	2.6856
H6	1.0791	2.0856	2.6783	4.0096	3.6631		1.8553	2.3957	4.6798	4.6352
H7	1.0768	2.1103	3.4477	4.5980	2.8245	1.8553		3.7118	5.5272	4.8267
H8	2.6369	2.1450	1.0816	2.0945	3.7037	2.3957	3.7118		2.4194	3.0641
H9	4.5574	3.4605	2.0963	1.0783	4.1572	4.6798	5.5272	2.4194		1.8489
H10	4.0947	2.7713	2.1083	1.0786	2.6856	4.6352	4.8267	3.0641	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.211	C1	C2	Cl5	119.549
C2	C1	H6	119.325	C2	C1	H7	121.918
C2	C3	C4	126.023	C2	C3	H8	113.991
C3	C2	Cl5	117.239	C3	C4	H9	120.424
C3	C4	H10	121.578	C4	C3	H8	119.987
H6	C1	H7	118.757	H9	C4	H10	117.998

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

using model chemistry: MP3/Def2TZVPP

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/Def2TZVPP

States and conformations

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