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	hartrees
Energy at 0K	-615.580201
Energy at 298.15K
HF Energy	-615.580201
Nuclear repulsion energy	197.430440

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'	3272	3130	1.66	71.46	0.74	0.85
2	A'	3262	3120	4.94	74.82	0.65	0.79
3	A'	3179	3040	5.45	191.14	0.18	0.31
4	A'	3172	3034	0.65	46.58	0.17	0.29
5	A'	3164	3027	2.48	34.32	0.32	0.49
6	A'	1745	1669	6.32	286.50	0.27	0.42
7	A'	1682	1609	38.00	10.75	0.29	0.44
8	A'	1464	1400	1.16	53.48	0.43	0.60
9	A'	1419	1357	8.05	4.49	0.48	0.65
10	A'	1332	1274	0.01	30.08	0.32	0.49
11	A'	1251	1196	54.49	13.55	0.41	0.58
12	A'	1050	1005	7.76	4.90	0.58	0.73
13	A'	911	871	9.62	1.03	0.52	0.68
14	A'	645	617	25.22	11.56	0.15	0.26
15	A'	539	515	2.20	6.03	0.57	0.73
16	A'	401	384	1.07	4.05	0.75	0.86
17	A'	262	250	0.17	3.01	0.71	0.83
18	A"	1023	978	15.52	2.18	0.75	0.86
19	A"	975	933	52.29	2.47	0.75	0.86
20	A"	929	889	49.12	3.26	0.75	0.86
21	A"	773	739	0.51	9.09	0.75	0.86
22	A"	678	649	0.00	1.36	0.75	0.86
23	A"	422	404	11.37	1.97	0.75	0.86
24	A"	141	135	0.38	1.87	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.308	1.877
C2	0.000	0.584
C3	1.373	0.075
C4	1.750	-1.199
Cl5	-1.294	-0.603
H6	0.487	2.613
H7	-1.332	2.225
H8	2.125	0.860
H9	2.801	-1.461
H10	1.031	-2.010

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3290	2.4640	3.7008	2.6684	1.0838	1.0814	2.6369	4.5615	4.1110
C2	1.3290		1.4640	2.4982	1.7558	2.0869	2.1138	2.1425	3.4679	2.7913
C3	2.4640	1.4640		1.3288	2.7516	2.6883	3.4552	1.0869	2.0975	2.1128
C4	3.7008	2.4982	1.3288		3.1018	4.0161	4.6069	2.0927	1.0831	1.0835
Cl5	2.6684	1.7558	2.7516	3.1018		3.6763	2.8285	3.7185	4.1838	2.7178
H6	1.0838	2.0869	2.6883	4.0161	3.6763		1.8595	2.3995	4.6857	4.6552
H7	1.0814	2.1138	3.4552	4.6069	2.8285	1.8595		3.7165	5.5380	4.8500
H8	2.6369	2.1425	1.0869	2.0927	3.7185	2.3995	3.7165		2.4174	3.0710
H9	4.5615	3.4679	2.0975	1.0831	4.1838	4.6857	5.5380	2.4174		1.8527
H10	4.1110	2.7913	2.1128	1.0835	2.7178	4.6552	4.8500	3.0710	1.8527

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.745	C1	C2	Cl5	119.116
C2	C1	H6	119.407	C2	C1	H7	122.220
C2	C3	C4	126.827	C2	C3	H8	113.444
C3	C2	Cl5	117.138	C3	C4	H9	120.493
C3	C4	H10	121.960	C4	C3	H8	119.729
H6	C1	H7	118.373	H9	C4	H10	117.547

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

using model chemistry: wB97X-D/6-311G**

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	-0.142
2	C	-0.191
3	C	-0.077
4	C	-0.213
5	Cl	-0.071
6	H	0.136
7	H	0.151
8	H	0.127
9	H	0.131
10	H	0.149

	x	y	z	Total
	1.383	0.982	0.000	1.696
CHELPG
AIM
ESP

	x	y	z
x	9.138	-1.329	0.000
y	-1.329	12.069	0.000
z	0.000	0.000	3.731

<r²>	153.357
(<r²>)^1/2	12.384

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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