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	hartrees
Energy at 0K	-615.506224
Energy at 298.15K
HF Energy	-615.506224
Nuclear repulsion energy	196.931616

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3168	0.90
2	A'	3272	3157	2.73
3	A'	3177	3065	5.04
4	A'	3173	3061	0.24
5	A'	3164	3053	2.08
6	A'	1719	1658	4.58
7	A'	1659	1601	35.58
8	A'	1428	1378	1.48
9	A'	1384	1335	8.62
10	A'	1301	1256	0.28
11	A'	1236	1192	51.39
12	A'	1023	988	6.79
13	A'	902	871	7.69
14	A'	641	619	24.60
15	A'	523	505	1.35
16	A'	387	373	1.63
17	A'	243	234	0.14
18	A"	1006	970	14.75
19	A"	944	911	31.96
20	A"	891	859	39.76
21	A"	760	733	0.58
22	A"	666	642	0.03
23	A"	421	407	7.13
24	A"	155	150	0.25

Atom	x (Å)	y (Å)
C1	-0.318	1.887
C2	0.000	0.584
C3	1.370	0.079
C4	1.752	-1.204
Cl5	-1.289	-0.608
H6	0.480	2.632
H7	-1.352	2.230
H8	2.127	0.871
H9	2.811	-1.468
H10	1.024	-2.017

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3406	2.4728	3.7195	2.6766	1.0921	1.0895	2.6472	4.5874	4.1281
C2	1.3406		1.4599	2.5033	1.7556	2.1037	2.1298	2.1460	3.4805	2.7958
C3	2.4728	1.4599		1.3388	2.7462	2.7038	3.4688	1.0952	2.1146	2.1251
C4	3.7195	2.5033	1.3388		3.0990	4.0416	4.6286	2.1083	1.0916	1.0919
Cl5	2.6766	1.7556	2.7462	3.0990		3.6914	2.8381	3.7221	4.1895	2.7088
H6	1.0921	2.1037	2.7038	4.0416	3.6914		1.8755	2.4114	4.7169	4.6815
H7	1.0895	2.1298	3.4688	4.6286	2.8381	1.8755		3.7346	5.5682	4.8665
H8	2.6472	2.1460	1.0952	2.1083	3.7221	2.4114	3.7346		2.4371	3.0918
H9	4.5874	3.4805	2.1146	1.0916	4.1895	4.7169	5.5682	2.4371		1.8697
H10	4.1281	2.7958	2.1251	1.0919	2.7088	4.6815	4.8665	3.0918	1.8697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.949	C1	C2	Cl5	119.035
C2	C1	H6	119.356	C2	C1	H7	122.080
C2	C3	C4	126.816	C2	C3	H8	113.482
C3	C2	Cl5	117.016	C3	C4	H9	120.597
C3	C4	H10	121.588	C4	C3	H8	119.702
H6	C1	H7	118.564	H9	C4	H10	117.814

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

using model chemistry: B3PW91/cc-pVDZ

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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Number	Element	Mulliken
1	C	0.056
2	C	-0.182
3	C	-0.015
4	C	-0.009
5	Cl	-0.083
6	H	0.050
7	H	0.057
8	H	0.017
9	H	0.052
10	H	0.057

	x	y	z
x	9.252	-1.515	0.000
y	-1.515	12.004	0.000
z	0.000	0.000	3.381

<r²>	153.591
(<r²>)^1/2	12.393

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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