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	hartrees
Energy at 0K	-613.842760
Energy at 298.15K
HF Energy	-613.842760
Nuclear repulsion energy	198.277536

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'	3412	3089	2.91	64.52	0.74	0.85
2	A'	3404	3082	6.52	64.94	0.70	0.82
3	A'	3326	3012	8.69	172.87	0.15	0.27
4	A'	3317	3004	1.74	35.76	0.21	0.35
5	A'	3307	2995	2.23	30.87	0.37	0.54
6	A'	1874	1697	7.60	338.20	0.28	0.43
7	A'	1806	1635	28.48	7.16	0.42	0.59
8	A'	1576	1427	0.59	71.77	0.40	0.57
9	A'	1526	1382	7.23	5.25	0.49	0.66
10	A'	1430	1295	1.12	41.00	0.34	0.51
11	A'	1334	1208	49.54	11.83	0.38	0.55
12	A'	1124	1017	5.28	5.57	0.57	0.73
13	A'	968	877	11.89	0.74	0.29	0.45
14	A'	676	612	24.62	14.37	0.11	0.19
15	A'	562	509	2.46	6.66	0.59	0.74
16	A'	419	379	2.34	3.16	0.75	0.86
17	A'	261	236	0.23	2.47	0.70	0.82
18	A"	1123	1017	10.00	3.21	0.75	0.86
19	A"	1088	985	43.23	3.42	0.75	0.86
20	A"	1054	955	42.08	4.10	0.75	0.86
21	A"	841	762	0.75	11.41	0.75	0.86
22	A"	743	673	0.14	3.15	0.75	0.86
23	A"	454	411	5.47	3.90	0.75	0.86
24	A"	147	133	0.22	2.09	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.291	1.864
C2	0.000	0.581
C3	1.373	0.059
C4	1.743	-1.205
Cl5	-1.300	-0.586
H6	0.501	2.591
H7	-1.302	2.223
H8	2.122	0.833
H9	2.786	-1.466
H10	1.036	-2.013

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3162	2.4555	3.6821	2.6497	1.0749	1.0725	2.6240	4.5341	4.0982
C2	1.3162		1.4691	2.4954	1.7465	2.0716	2.0955	2.1371	3.4569	2.7931
C3	2.4555	1.4691		1.3169	2.7498	2.6777	3.4407	1.0773	2.0787	2.0991
C4	3.6821	2.4954	1.3169		3.1053	3.9936	4.5848	2.0735	1.0748	1.0734
Cl5	2.6497	1.7465	2.7498	3.1053		3.6516	2.8086	3.7046	4.1793	2.7377
H6	1.0749	2.0716	2.6777	3.9936	3.6516		1.8403	2.3905	4.6558	4.6347
H7	1.0725	2.0955	3.4407	4.5848	2.8086	1.8403		3.6950	5.5060	4.8382
H8	2.6240	2.1371	1.0773	2.0735	3.7046	2.3905	3.6950		2.3936	3.0465
H9	4.5341	3.4569	2.0787	1.0748	4.1793	4.6558	5.5060	2.3936		1.8327
H10	4.0982	2.7931	2.0991	1.0734	2.7377	4.6347	4.8382	3.0465	1.8327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.572	C1	C2	Cl5	119.136
C2	C1	H6	119.743	C2	C1	H7	122.295
C2	C3	C4	127.111	C2	C3	H8	113.226
C3	C2	Cl5	117.292	C3	C4	H9	120.377
C3	C4	H10	122.516	C4	C3	H8	119.663
H6	C1	H7	117.962	H9	C4	H10	117.107

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

using model chemistry: HF/6-31G(2df,p)

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	-0.396
2	C	0.161
3	C	-0.083
4	C	-0.368
5	Cl	-0.145
6	H	0.164
7	H	0.179
8	H	0.152
9	H	0.159
10	H	0.177

	x	y	z	Total
	1.411	1.012	0.000	1.737
CHELPG
AIM
ESP

	x	y	z
x	8.634	-1.353	0.000
y	-1.353	11.824	0.000
z	0.000	0.000	3.994

<r²>	152.430
(<r²>)^1/2	12.346

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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