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	hartrees
Energy at 0K	-168.989613
Energy at 298.15K
HF Energy	-168.989613
Nuclear repulsion energy	136.761610

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'	3471	3124	6.03	64.56	0.73	0.84
2	A'	3466	3119	11.98	70.50	0.67	0.81
3	A'	3375	3037	15.40	157.03	0.19	0.31
4	A'	3359	3023	4.65	51.50	0.22	0.36
5	A'	3354	3018	2.27	51.01	0.18	0.30
6	A'	1865	1678	12.07	553.58	0.26	0.41
7	A'	1788	1609	41.86	3.97	0.55	0.71
8	A'	1605	1444	0.90	91.32	0.36	0.53
9	A'	1552	1397	7.45	5.21	0.52	0.68
10	A'	1454	1309	1.18	53.96	0.41	0.58
11	A'	1341	1206	57.63	13.19	0.41	0.58
12	A'	1151	1035	15.62	6.61	0.69	0.81
13	A'	975	878	11.18	1.57	0.11	0.20
14	A'	631	567	27.19	22.37	0.16	0.27
15	A'	550	495	9.62	11.63	0.74	0.85
16	A'	414	373	1.48	6.41	0.75	0.85
17	A'	259	233	0.35	4.48	0.70	0.83
18	A"	1145	1031	26.67	24.53	0.75	0.86
19	A"	1120	1008	153.69	9.68	0.75	0.86
20	A"	1107	996	0.05	7.40	0.75	0.86
21	A"	836	752	0.85	10.09	0.75	0.86
22	A"	738	664	1.10	3.75	0.75	0.86
23	A"	450	405	12.70	3.61	0.75	0.86
24	A"	147	133	0.63	2.84	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.375	1.883
C2	0.000	0.608
C3	1.390	0.130
C4	1.807	-1.137
Cl5	-1.294	-0.667
H6	0.366	2.660
H7	-1.403	2.180
H8	2.114	0.926
H9	2.855	-1.364
H10	1.129	-1.967

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3286	2.4875	3.7257	2.7101	1.0738	1.0703	2.6661	4.5801	4.1332
C2	1.3286		1.4701	2.5122	1.8165	2.0838	2.1072	2.1373	3.4703	2.8118
C3	2.4875	1.4701		1.3340	2.7997	2.7288	3.4650	1.0755	2.0926	2.1136
C4	3.7257	2.5122	1.3340		3.1359	4.0608	4.6162	2.0858	1.0728	1.0720
Cl5	2.7101	1.8165	2.7997	3.1359		3.7177	2.8493	3.7612	4.2072	2.7491
H6	1.0738	2.0838	2.7288	4.0608	3.7177		1.8333	2.4613	4.7312	4.6892
H7	1.0703	2.1072	3.4650	4.6162	2.8493	1.8333		3.7337	5.5405	4.8592
H8	2.6661	2.1373	1.0755	2.0858	3.7612	2.4613	3.7337		2.4072	3.0563
H9	4.5801	3.4703	2.0926	1.0728	4.2072	4.7312	5.5405	2.4072		1.8292
H10	4.1332	2.8118	2.1136	1.0720	2.7491	4.6892	4.8592	3.0563	1.8292

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.376	C1	C2	Cl5	118.190
C2	C1	H6	119.941	C2	C1	H7	122.535
C2	C3	C4	127.180	C2	C3	H8	113.287
C3	C2	Cl5	116.434	C3	C4	H9	120.407
C3	C4	H10	122.545	C4	C3	H8	119.533
H6	C1	H7	117.524	H9	C4	H10	117.048

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

using model chemistry: HF/LANL2DZ

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	-0.475
2	C	0.096
3	C	-0.066
4	C	-0.457
5	Cl	-0.128
6	H	0.199
7	H	0.227
8	H	0.196
9	H	0.194
10	H	0.213

	x	y	z	Total
	1.887	1.542	0.000	2.437
CHELPG
AIM
ESP

	x	y	z
x	7.838	-1.648	0.000
y	-1.648	11.972	0.000
z	0.000	0.000	2.792

<r²>	135.127
(<r²>)^1/2	11.624

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

using model chemistry: HF/LANL2DZ

States and conformations

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