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	hartrees
Energy at 0K	-615.493279
Energy at 298.15K
HF Energy	-615.493279
Nuclear repulsion energy	195.450263

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'	3322	3169	1.88	69.69	0.72	0.84
2	A'	3312	3159	6.48	67.58	0.67	0.80
3	A'	3219	3070	3.54	138.95	0.12	0.21
4	A'	3214	3065	2.81	103.53	0.15	0.27
5	A'	3196	3048	4.70	40.43	0.55	0.71
6	A'	1757	1675	7.67	252.88	0.28	0.44
7	A'	1696	1617	30.10	4.12	0.40	0.57
8	A'	1503	1433	1.29	55.40	0.41	0.59
9	A'	1454	1386	9.14	6.53	0.42	0.59
10	A'	1360	1297	0.41	25.85	0.36	0.53
11	A'	1266	1208	55.59	11.55	0.37	0.54
12	A'	1070	1020	12.63	4.84	0.67	0.81
13	A'	925	882	7.51	0.60	0.62	0.77
14	A'	613	585	28.40	17.54	0.16	0.27
15	A'	532	507	5.65	5.76	0.75	0.86
16	A'	385	368	1.27	4.73	0.75	0.86
17	A'	256	244	0.28	3.27	0.70	0.83
18	A"	1040	991	12.28	3.22	0.75	0.86
19	A"	1002	956	73.52	1.84	0.75	0.86
20	A"	965	920	62.31	3.37	0.75	0.86
21	A"	779	743	0.30	18.87	0.75	0.86
22	A"	679	648	0.21	2.06	0.75	0.86
23	A"	425	405	8.40	4.66	0.75	0.86
24	A"	151	144	0.37	3.37	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.396	1.882
C2	0.000	0.609
C3	1.379	0.153
C4	1.806	-1.113
Cl5	-1.277	-0.688
H6	0.344	2.673
H7	-1.438	2.167
H8	2.099	0.967
H9	2.863	-1.343
H10	1.119	-1.950

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3335	2.4779	3.7177	2.7172	1.0835	1.0797	2.6578	4.5852	4.1209
C2	1.3335		1.4520	2.4954	1.8206	2.0929	2.1199	2.1292	3.4651	2.7930
C3	2.4779	1.4520		1.3363	2.7860	2.7244	3.4622	1.0868	2.1074	2.1188
C4	3.7177	2.4954	1.3363		3.1125	4.0589	4.6129	2.1004	1.0819	1.0823
Cl5	2.7172	1.8206	2.7860	3.1125		3.7321	2.8594	3.7601	4.1920	2.7086
H6	1.0835	2.0929	2.7244	4.0589	3.7321		1.8524	2.4480	4.7407	4.6878
H7	1.0797	2.1199	3.4622	4.6129	2.8594	1.8524		3.7347	5.5510	4.8462
H8	2.6578	2.1292	1.0868	2.1004	3.7601	2.4480	3.7347		2.4325	3.0767
H9	4.5852	3.4651	2.1074	1.0819	4.1920	4.7407	5.5510	2.4325		1.8465
H10	4.1209	2.7930	2.1188	1.0823	2.7086	4.6878	4.8462	3.0767	1.8465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.591	C1	C2	Cl5	118.150
C2	C1	H6	119.615	C2	C1	H7	122.568
C2	C3	C4	126.954	C2	C3	H8	113.217
C3	C2	Cl5	116.259	C3	C4	H9	120.898
C3	C4	H10	121.982	C4	C3	H8	119.830
H6	C1	H7	117.817	H9	C4	H10	117.120

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

using model chemistry: B1B95/6-31G

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	-0.326
2	C	-0.208
3	C	-0.074
4	C	-0.341
5	Cl	0.071
6	H	0.176
7	H	0.185
8	H	0.173
9	H	0.160
10	H	0.184

	x	y	z	Total
	1.610	1.314	0.000	2.078
CHELPG
AIM
ESP

	x	y	z
x	8.783	-1.381	0.000
y	-1.381	11.272	0.000
z	0.000	0.000	2.510

<r²>	155.385
(<r²>)^1/2	12.465

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

using model chemistry: B1B95/6-31G

States and conformations

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