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	hartrees
Energy at 0K	-612.116319
Energy at 298.15K
HF Energy	-612.116319
Nuclear repulsion energy	193.877804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3207	3178	0.61	65.39	0.72	0.84
2	A'	3195	3166	3.34	65.41	0.62	0.77
3	A'	3106	3078	1.68	116.96	0.11	0.20
4	A'	3104	3075	2.79	103.43	0.18	0.30
5	A'	3084	3056	2.28	47.13	0.48	0.65
6	A'	1654	1639	9.01	190.53	0.29	0.45
7	A'	1614	1599	29.49	1.47	0.42	0.59
8	A'	1455	1442	1.29	53.25	0.42	0.59
9	A'	1415	1402	9.04	3.74	0.37	0.54
10	A'	1320	1308	0.51	24.33	0.36	0.53
11	A'	1211	1200	55.15	11.63	0.35	0.52
12	A'	1038	1029	13.18	4.47	0.69	0.81
13	A'	885	877	9.95	0.76	0.68	0.81
14	A'	586	580	24.82	18.10	0.16	0.28
15	A'	498	494	9.26	5.42	0.69	0.81
16	A'	372	369	0.94	4.62	0.75	0.86
17	A'	246	244	0.36	3.40	0.69	0.82
18	A"	979	970	26.18	0.90	0.75	0.86
19	A"	929	920	55.61	1.96	0.75	0.86
20	A"	882	874	66.44	2.57	0.75	0.86
21	A"	738	732	0.64	19.55	0.75	0.86
22	A"	640	634	0.69	2.07	0.75	0.86
23	A"	399	396	9.90	5.03	0.75	0.86
24	A"	151	150	0.59	3.42	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.448	1.891
C2	0.000	0.626
C3	1.390	0.192
C4	1.827	-1.081
Cl5	-1.265	-0.730
H6	0.271	2.717
H7	-1.510	2.134
H8	2.107	1.023
H9	2.895	-1.311
H10	1.126	-1.920

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3421	2.5023	3.7428	2.7453	1.0944	1.0901	2.6977	4.6288	4.1229
C2	1.3421		1.4556	2.5004	1.8541	2.1083	2.1342	2.1437	3.4831	2.7835
C3	2.5023	1.4556		1.3463	2.8099	2.7613	3.4898	1.0976	2.1273	2.1281
C4	3.7428	2.5004	1.3463		3.1120	4.1043	4.6340	2.1226	1.0924	1.0930
Cl5	2.7453	1.8541	2.8099	3.1120		3.7731	2.8739	3.8000	4.2005	2.6709
H6	1.0944	2.1083	2.7613	4.1043	3.7731		1.8741	2.4977	4.8069	4.7146
H7	1.0901	2.1342	3.4898	4.6340	2.8739	1.8741		3.7836	5.5922	4.8354
H8	2.6977	2.1437	1.0976	2.1226	3.8000	2.4977	3.7836		2.4634	3.1018
H9	4.6288	3.4831	2.1273	1.0924	4.2005	4.8069	5.5922	2.4634		1.8708
H10	4.1229	2.7835	2.1281	1.0930	2.6709	4.7146	4.8354	3.1018	1.8708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.819	C1	C2	Cl5	117.497
C2	C1	H6	119.486	C2	C1	H7	122.344
C2	C3	C4	126.308	C2	C3	H8	113.458
C3	C2	Cl5	115.684	C3	C4	H9	121.106
C3	C4	H10	121.135	C4	C3	H8	120.235
H6	C1	H7	118.170	H9	C4	H10	117.760

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.366
2	C	-0.261
3	C	-0.171
4	C	-0.390
5	Cl	0.069
6	H	0.222
7	H	0.234
8	H	0.220
9	H	0.211
10	H	0.231

	x	y	z	Total
	1.582	1.338	0.000	2.072
CHELPG
AIM
ESP

	x	y	z
x	8.992	-1.391	0.000
y	-1.391	10.994	0.000
z	0.000	0.000	2.135

<r²>	157.263
(<r²>)^1/2	12.540

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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