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	hartrees
Energy at 0K	-615.324350
Energy at 298.15K
HF Energy	-615.324350
Nuclear repulsion energy	197.844835

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'	3277	3148	1.27	73.21	0.74	0.85
2	A'	3265	3135	3.91	75.82	0.64	0.78
3	A'	3177	3052	4.75	256.28	0.16	0.28
4	A'	3175	3049	0.02	4.45	0.61	0.76
5	A'	3165	3040	2.81	26.19	0.60	0.75
6	A'	1722	1654	5.41	283.51	0.27	0.42
7	A'	1665	1599	38.09	11.11	0.27	0.43
8	A'	1448	1391	1.10	48.81	0.44	0.61
9	A'	1404	1348	8.89	3.70	0.41	0.59
10	A'	1316	1264	0.06	29.64	0.33	0.49
11	A'	1246	1196	57.71	11.98	0.42	0.60
12	A'	1034	993	7.46	5.13	0.53	0.69
13	A'	908	872	8.86	0.47	0.74	0.85
14	A'	646	620	26.90	12.33	0.15	0.26
15	A'	530	509	1.45	6.26	0.56	0.72
16	A'	394	378	1.09	4.28	0.75	0.85
17	A'	247	238	0.16	2.55	0.71	0.83
18	A"	1014	974	18.44	1.54	0.75	0.86
19	A"	958	920	47.72	2.54	0.75	0.86
20	A"	907	871	48.60	3.03	0.75	0.86
21	A"	769	739	0.42	7.86	0.75	0.86
22	A"	672	646	0.01	0.98	0.75	0.86
23	A"	424	408	11.43	1.80	0.75	0.86
24	A"	154	148	0.48	1.71	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.313	1.877
C2	0.000	0.581
C3	1.365	0.078
C4	1.745	-1.198
Cl5	-1.286	-0.604
H6	0.481	2.615
H7	-1.338	2.222
H8	2.117	0.865
H9	2.795	-1.462
H10	1.023	-2.007

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3325	2.4597	3.6995	2.6645	1.0842	1.0816	2.6319	4.5616	4.1070
C2	1.3325		1.4551	2.4920	1.7488	2.0896	2.1169	2.1357	3.4626	2.7832
C3	2.4597	1.4551		1.3316	2.7377	2.6861	3.4499	1.0876	2.1019	2.1133
C4	3.6995	2.4920	1.3316		3.0882	4.0168	4.6041	2.0961	1.0834	1.0839
Cl5	2.6645	1.7488	2.7377	3.0882		3.6719	2.8264	3.7061	4.1705	2.7019
H6	1.0842	2.0896	2.6861	4.0168	3.6719		1.8608	2.3955	4.6880	4.6535
H7	1.0816	2.1169	3.4499	4.6041	2.8264	1.8608		3.7116	5.5367	4.8434
H8	2.6319	2.1357	1.0876	2.0961	3.7061	2.3955	3.7116		2.4239	3.0729
H9	4.5616	3.4626	2.1019	1.0834	4.1705	4.6880	5.5367	2.4239		1.8540
H10	4.1070	2.7832	2.1133	1.0839	2.7019	4.6535	4.8434	3.0729	1.8540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.800	C1	C2	Cl5	119.088
C2	C1	H6	119.339	C2	C1	H7	122.205
C2	C3	C4	126.765	C2	C3	H8	113.478
C3	C2	Cl5	117.112	C3	C4	H9	120.657
C3	C4	H10	121.728	C4	C3	H8	119.757
H6	C1	H7	118.456	H9	C4	H10	117.615

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

using model chemistry: HSEh1PBE/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	-0.130
2	C	-0.207
3	C	-0.072
4	C	-0.209
5	Cl	-0.072
6	H	0.135
7	H	0.150
8	H	0.123
9	H	0.132
10	H	0.151

	x	y	z	Total
	1.341	0.946	0.000	1.641
CHELPG
AIM
ESP

	x	y	z
x	9.325	-1.430	0.000
y	-1.430	12.090	0.000
z	0.000	0.000	3.761

<r²>	152.717
(<r²>)^1/2	12.358

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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