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	hartrees
Energy at 0K	-615.516528
Energy at 298.15K
HF Energy	-615.516528
Nuclear repulsion energy	196.595346

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'	3218	3218	2.60	69.10	0.73	0.84
2	A'	3206	3206	6.42	67.20	0.66	0.80
3	A'	3118	3118	4.55	215.45	0.11	0.20
4	A'	3117	3117	1.57	27.43	0.28	0.43
5	A'	3097	3097	7.11	40.68	0.56	0.72
6	A'	1657	1657	3.29	196.84	0.27	0.43
7	A'	1607	1607	31.17	14.56	0.27	0.43
8	A'	1426	1426	0.86	52.97	0.40	0.57
9	A'	1381	1381	5.01	3.14	0.39	0.56
10	A'	1297	1297	0.15	30.12	0.35	0.52
11	A'	1201	1201	49.19	8.44	0.45	0.62
12	A'	1014	1014	5.65	3.94	0.61	0.75
13	A'	886	886	10.39	0.36	0.74	0.85
14	A'	613	613	27.24	15.91	0.10	0.18
15	A'	513	513	2.95	5.56	0.61	0.76
16	A'	384	384	1.66	3.71	0.75	0.86
17	A'	242	242	0.11	2.73	0.66	0.79
18	A"	988	988	14.30	0.44	0.75	0.86
19	A"	912	912	26.34	1.15	0.75	0.86
20	A"	860	860	40.19	1.11	0.75	0.86
21	A"	745	745	0.81	9.26	0.75	0.86
22	A"	651	651	0.06	1.37	0.75	0.86
23	A"	411	411	4.22	3.60	0.75	0.86
24	A"	154	154	0.19	2.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.330	1.887
C2	0.000	0.585
C3	1.370	0.087
C4	1.768	-1.194
Cl5	-1.290	-0.616
H6	0.458	2.638
H7	-1.362	2.226
H8	2.115	0.885
H9	2.825	-1.449
H10	1.055	-2.015

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3435	2.4765	3.7280	2.6813	1.0883	1.0852	2.6430	4.5920	4.1414
C2	1.3435		1.4575	2.5081	1.7629	2.1032	2.1322	2.1363	3.4810	2.8064
C3	2.4765	1.4575		1.3413	2.7512	2.7093	3.4693	1.0923	2.1156	2.1256
C4	3.7280	2.5081	1.3413		3.1119	4.0498	4.6356	2.1082	1.0877	1.0874
Cl5	2.6813	1.7629	2.7512	3.1119		3.6939	2.8432	3.7216	4.1986	2.7307
H6	1.0883	2.1032	2.7093	4.0498	3.6939		1.8653	2.4123	4.7228	4.6916
H7	1.0852	2.1322	3.4693	4.6356	2.8432	1.8653		3.7262	5.5705	4.8815
H8	2.6430	2.1363	1.0923	2.1082	3.7216	2.4123	3.7262		2.4394	3.0883
H9	4.5920	3.4810	2.1156	1.0877	4.1986	4.7228	5.5705	2.4394		1.8588
H10	4.1414	2.8064	2.1256	1.0874	2.7307	4.6916	4.8815	3.0883	1.8588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.235	C1	C2	Cl5	118.723
C2	C1	H6	119.361	C2	C1	H7	122.418
C2	C3	C4	127.255	C2	C3	H8	113.037
C3	C2	Cl5	117.043	C3	C4	H9	120.786
C3	C4	H10	121.786	C4	C3	H8	119.708
H6	C1	H7	118.221	H9	C4	H10	117.427

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

using model chemistry: B97D3/6-31G(2df,p)

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	-0.386
2	C	0.277
3	C	-0.046
4	C	-0.328
5	Cl	-0.173
6	H	0.133
7	H	0.146
8	H	0.109
9	H	0.128
10	H	0.141

	x	y	z	Total
	1.272	0.905	0.000	1.561
CHELPG
AIM
ESP

	x	y	z
x	9.816	-1.523	0.000
y	-1.523	11.985	0.000
z	0.000	0.000	4.049

<r²>	154.003
(<r²>)^1/2	12.410

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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