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	hartrees
Energy at 0K	-613.881992
Energy at 298.15K
HF Energy	-613.881992
Nuclear repulsion energy	197.960776

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'	3402	3091	3.42	70.90	0.74	0.85
2	A'	3395	3084	7.16	74.23	0.69	0.82
3	A'	3319	3015	9.06	176.12	0.21	0.35
4	A'	3307	3005	1.79	34.57	0.24	0.39
5	A'	3300	2998	1.94	47.19	0.26	0.41
6	A'	1863	1693	9.36	418.24	0.27	0.43
7	A'	1794	1630	34.00	7.71	0.40	0.57
8	A'	1573	1429	0.57	71.02	0.42	0.60
9	A'	1522	1382	6.42	6.08	0.48	0.65
10	A'	1429	1298	0.70	47.25	0.32	0.49
11	A'	1338	1215	57.32	13.57	0.39	0.56
12	A'	1126	1023	6.10	7.04	0.53	0.69
13	A'	968	880	12.41	1.04	0.38	0.55
14	A'	674	613	27.10	14.16	0.16	0.27
15	A'	564	512	2.54	7.27	0.61	0.76
16	A'	423	384	1.39	4.16	0.75	0.86
17	A'	263	239	0.31	2.79	0.73	0.84
18	A"	1116	1013	10.80	6.98	0.75	0.86
19	A"	1082	983	64.98	4.42	0.75	0.86
20	A"	1050	954	47.12	7.02	0.75	0.86
21	A"	837	760	0.52	10.26	0.75	0.86
22	A"	739	671	0.02	3.35	0.75	0.86
23	A"	455	413	11.13	2.48	0.75	0.86
24	A"	146	133	0.46	1.96	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.293	1.866
C2	0.000	0.582
C3	1.376	0.062
C4	1.748	-1.203
Cl5	-1.302	-0.589
H6	0.499	2.593
H7	-1.305	2.221
H8	2.124	0.837
H9	2.792	-1.460
H10	1.042	-2.012

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3177	2.4573	3.6863	2.6549	1.0751	1.0727	2.6273	4.5370	4.1022
C2	1.3177		1.4703	2.4984	1.7513	2.0727	2.0959	2.1396	3.4590	2.7957
C3	2.4573	1.4703		1.3194	2.7561	2.6784	3.4422	1.0773	2.0797	2.1015
C4	3.6863	2.4984	1.3194		3.1116	3.9969	4.5883	2.0748	1.0750	1.0737
Cl5	2.6549	1.7513	2.7561	3.1116		3.6570	2.8109	3.7116	4.1858	2.7427
H6	1.0751	2.0727	2.6784	3.9969	3.6570		1.8421	2.3929	4.6573	4.6378
H7	1.0727	2.0959	3.4422	4.5883	2.8109	1.8421		3.6984	5.5085	4.8413
H8	2.6273	2.1396	1.0773	2.0748	3.7116	2.3929	3.6984		2.3926	3.0480
H9	4.5370	3.4590	2.0797	1.0750	4.1858	4.6573	5.5085	2.3926		1.8346
H10	4.1022	2.7957	2.1015	1.0737	2.7427	4.6378	4.8413	3.0480	1.8346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.527	C1	C2	Cl5	119.112
C2	C1	H6	119.701	C2	C1	H7	122.187
C2	C3	C4	127.077	C2	C3	H8	113.344
C3	C2	Cl5	117.361	C3	C4	H9	120.237
C3	C4	H10	122.502	C4	C3	H8	119.578
H6	C1	H7	118.112	H9	C4	H10	117.261

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

using model chemistry: HF/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	-0.088
2	C	-0.173
3	C	-0.095
4	C	-0.155
5	Cl	-0.117
6	H	0.121
7	H	0.141
8	H	0.109
9	H	0.118
10	H	0.140

	x	y	z	Total
	1.499	1.067	0.000	1.840
CHELPG
AIM
ESP

	x	y	z
x	8.512	-1.373	0.000
y	-1.373	12.141	0.000
z	0.000	0.000	3.700

<r²>	153.244
(<r²>)^1/2	12.379

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

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

States and conformations

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