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	hartrees
Energy at 0K	-612.111101
Energy at 298.15K
HF Energy	-611.973356
Nuclear repulsion energy	194.188671

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'	3293	3293	0.56	60.81	0.72	0.84
2	A'	3286	3286	4.08	61.79	0.66	0.80
3	A'	3200	3200	2.40	116.55	0.11	0.21
4	A'	3194	3194	2.81	101.98	0.17	0.30
5	A'	3176	3176	2.45	38.91	0.52	0.68
6	A'	1710	1710	9.81	151.76	0.29	0.45
7	A'	1666	1666	24.59	1.36	0.55	0.71
8	A'	1523	1523	1.55	61.06	0.42	0.59
9	A'	1477	1477	5.34	4.05	0.43	0.60
10	A'	1379	1379	0.98	25.95	0.35	0.52
11	A'	1259	1259	49.60	14.27	0.31	0.47
12	A'	1090	1090	11.52	4.77	0.70	0.82
13	A'	909	909	10.69	1.49	0.33	0.49
14	A'	599	599	20.45	16.11	0.16	0.28
15	A'	510	510	10.71	7.02	0.60	0.75
16	A'	386	386	1.01	4.21	0.74	0.85
17	A'	251	251	0.35	3.26	0.70	0.82
18	A"	1029	1029	25.48	1.41	0.75	0.86
19	A"	985	985	54.59	2.04	0.75	0.86
20	A"	953	953	58.81	2.70	0.75	0.86
21	A"	773	773	0.52	22.25	0.75	0.86
22	A"	676	676	0.92	2.72	0.75	0.86
23	A"	412	412	8.74	5.31	0.75	0.86
24	A"	144	144	0.49	3.59	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.438	1.883
C2	0.000	0.624
C3	1.392	0.191
C4	1.831	-1.073
Cl5	-1.273	-0.729
H6	0.275	2.700
H7	-1.489	2.131
H8	2.102	1.014
H9	2.890	-1.296
H10	1.146	-1.911

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3325	2.4925	3.7261	2.7421	1.0841	1.0800	2.6848	4.6019	4.1113
C2	1.3325		1.4583	2.4965	1.8577	2.0937	2.1180	2.1382	3.4695	2.7824
C3	2.4925	1.4583		1.3378	2.8193	2.7467	3.4735	1.0870	2.1100	2.1163
C4	3.7261	2.4965	1.3378		3.1223	4.0813	4.6135	2.1047	1.0823	1.0820
Cl5	2.7421	1.8577	2.8193	3.1223		3.7619	2.8677	3.7986	4.2008	2.6920
H6	1.0841	2.0937	2.7467	4.0813	3.7619		1.8535	2.4865	4.7754	4.6926
H7	1.0800	2.1180	3.4735	4.6135	2.8677	1.8535		3.7611	5.5601	4.8248
H8	2.6848	2.1382	1.0870	2.1047	3.7986	2.4865	3.7611		2.4403	3.0774
H9	4.6019	3.4695	2.1100	1.0823	4.2008	4.7754	5.5601	2.4403		1.8491
H10	4.1113	2.7824	2.1163	1.0820	2.6920	4.6926	4.8248	3.0774	1.8491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.474	C1	C2	Cl5	117.579
C2	C1	H6	119.723	C2	C1	H7	122.436
C2	C3	C4	126.413	C2	C3	H8	113.491
C3	C2	Cl5	115.947	C3	C4	H9	120.996
C3	C4	H10	121.629	C4	C3	H8	120.096
H6	C1	H7	117.840	H9	C4	H10	117.376

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

using model chemistry: B2PLYP/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	-0.342
2	C	-0.239
3	C	-0.173
4	C	-0.362
5	Cl	0.044
6	H	0.212
7	H	0.226
8	H	0.213
9	H	0.200
10	H	0.222

	x	y	z	Total
	1.631	1.409	0.000	2.155
CHELPG
AIM
ESP

	x	y	z
x	8.429	-1.139	-0.000
y	-1.139	10.615	0.000
z	-0.000	0.000	2.029

<r²>	157.368
(<r²>)^1/2	12.545

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

using model chemistry: B2PLYP/3-21G

States and conformations

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