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	hartrees
Energy at 0K	-612.536021
Energy at 298.15K
HF Energy	-612.536021
Nuclear repulsion energy	194.427622

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'	3274	3159	0.65	63.61	0.71	0.83
2	A'	3266	3151	3.98	64.22	0.66	0.79
3	A'	3181	3070	2.11	109.30	0.11	0.20
4	A'	3175	3063	3.21	112.91	0.18	0.30
5	A'	3157	3046	2.40	41.96	0.51	0.67
6	A'	1712	1652	10.18	206.58	0.29	0.45
7	A'	1671	1612	26.65	2.02	0.46	0.63
8	A'	1506	1453	1.48	62.87	0.41	0.59
9	A'	1464	1413	7.56	4.78	0.40	0.57
10	A'	1368	1320	0.83	27.90	0.36	0.53
11	A'	1245	1201	53.00	14.20	0.32	0.49
12	A'	1078	1040	12.25	4.82	0.69	0.82
13	A'	904	872	11.04	1.34	0.40	0.57
14	A'	596	575	22.88	17.62	0.16	0.28
15	A'	505	488	12.06	6.71	0.62	0.77
16	A'	384	370	1.06	4.48	0.75	0.86
17	A'	250	241	0.38	3.44	0.69	0.82
18	A"	1024	988	18.29	2.01	0.75	0.86
19	A"	983	949	61.10	2.34	0.75	0.86
20	A"	945	912	62.09	3.32	0.75	0.86
21	A"	767	740	0.48	21.36	0.75	0.86
22	A"	668	645	0.83	2.48	0.75	0.86
23	A"	411	397	8.86	5.35	0.75	0.86
24	A"	149	143	0.51	3.56	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.444	1.879
C2	0.000	0.625
C3	1.389	0.193
C4	1.830	-1.068
Cl5	-1.268	-0.731
H6	0.265	2.701
H7	-1.498	2.122
H8	2.098	1.019
H9	2.891	-1.289
H10	1.146	-1.907

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3304	2.4911	3.7226	2.7373	1.0855	1.0812	2.6834	4.6000	4.1069
C2	1.3304		1.4550	2.4932	1.8566	2.0928	2.1173	2.1343	3.4672	2.7797
C3	2.4911	1.4550		1.3354	2.8132	2.7489	3.4722	1.0883	2.1095	2.1142
C4	3.7226	2.4932	1.3354		3.1164	4.0810	4.6096	2.1037	1.0836	1.0833
Cl5	2.7373	1.8566	2.8132	3.1164		3.7590	2.8621	3.7933	4.1962	2.6850
H6	1.0855	2.0928	2.7489	4.0810	3.7590		1.8555	2.4877	4.7766	4.6920
H7	1.0812	2.1173	3.4722	4.6096	2.8621	1.8555		3.7607	5.5582	4.8189
H8	2.6834	2.1343	1.0883	2.1037	3.7933	2.4877	3.7607		2.4403	3.0772
H9	4.6000	3.4672	2.1095	1.0836	4.1962	4.7766	5.5582	2.4403		1.8517
H10	4.1069	2.7797	2.1142	1.0833	2.6850	4.6920	4.8189	3.0772	1.8517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.791	C1	C2	Cl5	117.429
C2	C1	H6	119.714	C2	C1	H7	122.460
C2	C3	C4	126.572	C2	C3	H8	113.318
C3	C2	Cl5	115.780	C3	C4	H9	121.051
C3	C4	H10	121.530	C4	C3	H8	120.110
H6	C1	H7	117.827	H9	C4	H10	117.420

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

using model chemistry: B3LYPultrafine/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	-0.344
2	C	-0.240
3	C	-0.164
4	C	-0.365
5	Cl	0.047
6	H	0.212
7	H	0.225
8	H	0.209
9	H	0.199
10	H	0.222

	x	y	z	Total
	1.646	1.415	0.000	2.170
CHELPG
AIM
ESP

	x	y	z
x	8.664	-1.329	0.000
y	-1.329	10.866	0.000
z	0.000	0.000	2.071

<r²>	156.791
(<r²>)^1/2	12.522

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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