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	hartrees
Energy at 0K	-615.322031
Energy at 298.15K
HF Energy	-615.088965
Nuclear repulsion energy	197.054938

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'	3279	3279	1.98	70.35	0.74	0.85
2	A'	3270	3270	4.90	74.54	0.67	0.80
3	A'	3182	3182	5.04	218.97	0.16	0.27
4	A'	3178	3178	1.05	46.62	0.20	0.34
5	A'	3169	3169	3.03	25.54	0.65	0.79
6	A'	1700	1700	5.27	216.82	0.26	0.42
7	A'	1643	1643	33.60	8.93	0.28	0.43
8	A'	1464	1464	0.67	52.66	0.43	0.60
9	A'	1416	1416	5.38	4.29	0.42	0.59
10	A'	1325	1325	0.07	29.42	0.32	0.48
11	A'	1246	1246	53.04	12.77	0.40	0.58
12	A'	1043	1043	6.08	5.17	0.54	0.70
13	A'	910	910	9.70	0.60	0.62	0.76
14	A'	637	637	24.95	12.38	0.15	0.26
15	A'	528	528	1.87	5.78	0.60	0.75
16	A'	394	394	1.10	4.04	0.75	0.86
17	A'	247	247	0.13	2.53	0.71	0.83
18	A"	1009	1009	23.26	0.97	0.75	0.86
19	A"	941	941	39.95	1.99	0.75	0.86
20	A"	892	892	44.70	2.24	0.75	0.86
21	A"	758	758	0.62	8.83	0.75	0.86
22	A"	667	667	0.02	1.28	0.75	0.86
23	A"	415	415	9.69	1.82	0.75	0.86
24	A"	144	144	0.38	1.74	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.314	1.883
C2	0.000	0.583
C3	1.372	0.081
C4	1.756	-1.200
Cl5	-1.294	-0.607
H6	0.479	2.620
H7	-1.338	2.228
H8	2.122	0.866
H9	2.807	-1.458
H10	1.040	-2.011

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3373	2.4678	3.7132	2.6762	1.0829	1.0804	2.6397	4.5717	4.1226
C2	1.3373		1.4612	2.5023	1.7581	2.0930	2.1200	2.1412	3.4704	2.7947
C3	2.4678	1.4612		1.3369	2.7534	2.6920	3.4572	1.0862	2.1039	2.1181
C4	3.7132	2.5023	1.3369		3.1068	4.0280	4.6172	2.0985	1.0822	1.0819
Cl5	2.6762	1.7581	2.7534	3.1068		3.6827	2.8353	3.7205	4.1880	2.7234
H6	1.0829	2.0930	2.6920	4.0280	3.6827		1.8589	2.4035	4.6959	4.6653
H7	1.0804	2.1200	3.4572	4.6172	2.8353	1.8589		3.7182	5.5463	4.8600
H8	2.6397	2.1412	1.0862	2.0985	3.7205	2.4035	3.7182		2.4231	3.0743
H9	4.5717	3.4704	2.1039	1.0822	4.1880	4.6959	5.5463	2.4231		1.8514
H10	4.1226	2.7947	2.1181	1.0819	2.7234	4.6653	4.8600	3.0743	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.672	C1	C2	Cl5	119.042
C2	C1	H6	119.352	C2	C1	H7	122.176
C2	C3	C4	126.780	C2	C3	H8	113.578
C3	C2	Cl5	117.286	C3	C4	H9	120.476
C3	C4	H10	121.890	C4	C3	H8	119.642
H6	C1	H7	118.472	H9	C4	H10	117.634

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

using model chemistry: B2PLYP/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	-0.113
2	C	-0.177
3	C	-0.067
4	C	-0.180
5	Cl	-0.078
6	H	0.120
7	H	0.135
8	H	0.108
9	H	0.116
10	H	0.135

	x	y	z	Total
	1.332	0.933	0.000	1.627
CHELPG
AIM
ESP

	x	y	z
x	9.236	-1.311	0.000
y	-1.311	11.882	0.000
z	0.000	0.000	3.711

<r²>	154.117
(<r²>)^1/2	12.414

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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