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	hartrees
Energy at 0K	-615.205043
Energy at 298.15K
HF Energy	-615.205043
Nuclear repulsion energy	195.147207

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'	3318	3174	1.64	70.29	0.72	0.84
2	A'	3305	3162	6.20	69.91	0.65	0.79
3	A'	3211	3072	3.79	159.39	0.12	0.21
4	A'	3209	3070	2.26	81.27	0.17	0.29
5	A'	3189	3051	4.55	39.46	0.55	0.71
6	A'	1750	1674	7.82	260.17	0.29	0.44
7	A'	1690	1616	30.94	3.54	0.40	0.57
8	A'	1499	1434	1.19	55.86	0.41	0.58
9	A'	1452	1389	10.11	4.86	0.41	0.58
10	A'	1361	1302	0.54	27.95	0.35	0.52
11	A'	1268	1213	56.75	10.91	0.38	0.56
12	A'	1069	1023	12.44	4.78	0.67	0.80
13	A'	926	886	7.71	0.66	0.65	0.79
14	A'	614	587	28.31	18.02	0.16	0.27
15	A'	528	505	5.71	5.84	0.75	0.86
16	A'	391	374	1.17	4.80	0.75	0.86
17	A'	249	238	0.28	3.31	0.69	0.82
18	A"	1037	992	14.34	3.23	0.75	0.86
19	A"	999	956	74.90	2.16	0.75	0.86
20	A"	961	919	64.72	3.64	0.75	0.86
21	A"	778	744	0.32	18.56	0.75	0.86
22	A"	678	649	0.20	2.05	0.75	0.86
23	A"	426	408	8.82	4.71	0.75	0.86
24	A"	153	146	0.39	3.34	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.397	1.884
C2	0.000	0.609
C3	1.379	0.154
C4	1.811	-1.113
Cl5	-1.280	-0.690
H6	0.344	2.677
H7	-1.441	2.169
H8	2.100	0.971
H9	2.871	-1.340
H10	1.125	-1.953

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3361	2.4799	3.7231	2.7214	1.0855	1.0816	2.6591	4.5910	4.1282
C2	1.3361		1.4522	2.4989	1.8233	2.0966	2.1240	2.1309	3.4697	2.7978
C3	2.4799	1.4522		1.3389	2.7898	2.7267	3.4660	1.0890	2.1113	2.1224
C4	3.7231	2.4989	1.3389		3.1195	4.0638	4.6204	2.1039	1.0838	1.0843
Cl5	2.7214	1.8233	2.7898	3.1195		3.7381	2.8638	3.7656	4.2011	2.7162
H6	1.0855	2.0966	2.7267	4.0638	3.7381		1.8559	2.4479	4.7453	4.6951
H7	1.0816	2.1240	3.4660	4.6204	2.8638	1.8559		3.7380	5.5592	4.8555
H8	2.6591	2.1309	1.0890	2.1039	3.7656	2.4479	3.7380		2.4361	3.0820
H9	4.5910	3.4697	2.1113	1.0838	4.2011	4.7453	5.5592	2.4361		1.8502
H10	4.1282	2.7978	2.1224	1.0843	2.7162	4.6951	4.8555	3.0820	1.8502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.539	C1	C2	Cl5	118.119
C2	C1	H6	119.592	C2	C1	H7	122.578
C2	C3	C4	127.046	C2	C3	H8	113.190
C3	C2	Cl5	116.342	C3	C4	H9	120.896
C3	C4	H10	121.948	C4	C3	H8	119.764
H6	C1	H7	117.830	H9	C4	H10	117.156

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

using model chemistry: HSEh1PBE/6-31G

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	-0.345
2	C	-0.202
3	C	-0.083
4	C	-0.357
5	Cl	0.073
6	H	0.184
7	H	0.192
8	H	0.180
9	H	0.167
10	H	0.191

	x	y	z	Total
	1.612	1.312	0.000	2.078
CHELPG
AIM
ESP

	x	y	z
x	8.854	-1.432	0.000
y	-1.432	11.353	0.000
z	0.000	0.000	2.523

<r²>	155.875
(<r²>)^1/2	12.485

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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