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	hartrees
Energy at 0K	-608.745988
Energy at 298.15K
HF Energy	-608.745988
Nuclear repulsion energy	193.886504

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'	3562	3562	5.96	3.82	0.59	0.74
2	A'	3562	3562	0.70	88.29	0.72	0.84
3	A'	3448	3448	1.32	57.63	0.25	0.40
4	A'	3405	3405	0.01	74.01	0.12	0.22
5	A'	3403	3403	96.50	9.19	0.32	0.49
6	A'	1813	1813	3.98	123.97	0.25	0.40
7	A'	1767	1767	6.19	11.67	0.31	0.47
8	A'	1555	1555	0.67	71.38	0.43	0.60
9	A'	1509	1509	2.69	3.58	0.56	0.72
10	A'	1393	1393	2.51	22.00	0.52	0.69
11	A'	1322	1322	44.27	15.74	0.36	0.53
12	A'	1089	1089	7.85	4.04	0.71	0.83
13	A'	948	948	5.21	1.58	0.27	0.42
14	A'	675	675	15.29	10.89	0.15	0.26
15	A'	525	525	0.64	5.25	0.60	0.75
16	A'	370	370	1.86	2.89	0.74	0.85
17	A'	227	227	0.55	1.94	0.67	0.81
18	A"	1085	1085	10.18	0.20	0.75	0.86
19	A"	984	984	16.42	0.50	0.75	0.86
20	A"	928	928	27.38	0.45	0.75	0.86
21	A"	796	796	0.37	12.19	0.75	0.86
22	A"	692	692	2.48	2.08	0.75	0.86
23	A"	406	406	0.86	2.98	0.75	0.86
24	A"	136	136	0.27	1.96	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.367	1.909
C2	0.000	0.611
C3	1.407	0.120
C4	1.786	-1.170
Cl5	-1.293	-0.661
H6	0.401	2.694
H7	-1.417	2.224
H8	2.156	0.927
H9	2.846	-1.453
H10	1.047	-1.982

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3491	2.5194	3.7565	2.7316	1.0981	1.0965	2.7078	4.6505	4.1400
C2	1.3491		1.4902	2.5216	1.8137	2.1217	2.1474	2.1796	3.5156	2.7962
C3	2.5194	1.4902		1.3441	2.8111	2.7639	3.5219	1.1013	2.1320	2.1327
C4	3.7565	2.5216	1.3441		3.1208	4.1046	4.6664	2.1291	1.0976	1.0980
Cl5	2.7316	1.8137	2.8111	3.1208		3.7584	2.8874	3.7977	4.2146	2.6877
H6	1.0981	2.1217	2.7639	4.1046	3.7584		1.8777	2.4912	4.8146	4.7207
H7	1.0965	2.1474	3.5219	4.6664	2.8874	1.8777		3.8018	5.6300	4.8748
H8	2.7078	2.1796	1.1013	2.1291	3.7977	2.4912	3.8018		2.4780	3.1134
H9	4.6505	3.5156	2.1320	1.0976	4.2146	4.8146	5.6300	2.4780		1.8751
H10	4.1400	2.7962	2.1327	1.0980	2.6877	4.7207	4.8748	3.1134	1.8751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.008	C1	C2	Cl5	118.727
C2	C1	H6	119.867	C2	C1	H7	122.482
C2	C3	C4	125.585	C2	C3	H8	113.658
C3	C2	Cl5	116.266	C3	C4	H9	121.331
C3	C4	H10	121.364	C4	C3	H8	120.757
H6	C1	H7	117.651	H9	C4	H10	117.305

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

using model chemistry: TPSSh/STO-3G

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	-0.140
2	C	0.030
3	C	-0.070
4	C	-0.134
5	Cl	-0.133
6	H	0.089
7	H	0.096
8	H	0.085
9	H	0.083
10	H	0.093

	x	y	z	Total
	1.589	1.199	0.000	1.990
CHELPG
AIM
ESP

	x	y	z
x	5.398	-0.972	0.000
y	-0.972	7.367	0.000
z	0.000	0.000	0.805

<r²>	156.176
(<r²>)^1/2	12.497

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

using model chemistry: TPSSh/STO-3G

States and conformations

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