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	hartrees
Energy at 0K	-615.513163
Energy at 298.15K
HF Energy	-615.513163
Nuclear repulsion energy	197.148117

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'	3301	3131	2.08	69.09	0.74	0.85
2	A'	3292	3122	5.97	69.54	0.67	0.80
3	A'	3209	3043	5.36	187.83	0.14	0.24
4	A'	3205	3040	1.00	44.09	0.15	0.27
5	A'	3194	3029	4.07	21.81	0.70	0.82
6	A'	1766	1676	4.98	231.52	0.27	0.43
7	A'	1703	1616	32.73	11.46	0.30	0.46
8	A'	1492	1415	1.12	63.81	0.41	0.58
9	A'	1444	1370	6.22	5.60	0.42	0.59
10	A'	1349	1280	0.15	27.57	0.37	0.54
11	A'	1267	1202	49.54	14.09	0.42	0.59
12	A'	1064	1009	8.43	4.37	0.63	0.77
13	A'	922	875	9.04	0.71	0.33	0.50
14	A'	650	617	23.96	11.29	0.13	0.24
15	A'	543	515	1.81	5.78	0.60	0.75
16	A'	399	379	1.56	3.76	0.75	0.86
17	A'	267	253	0.14	2.83	0.71	0.83
18	A"	1026	973	17.30	1.27	0.75	0.86
19	A"	973	922	43.83	1.85	0.75	0.86
20	A"	929	881	54.68	2.12	0.75	0.86
21	A"	771	732	0.74	16.96	0.75	0.86
22	A"	680	645	0.24	2.70	0.75	0.86
23	A"	420	398	6.00	4.93	0.75	0.86
24	A"	140	132	0.23	3.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.305	1.881
C2	0.000	0.584
C3	1.374	0.072
C4	1.750	-1.206
Cl5	-1.296	-0.601
H6	0.490	2.620
H7	-1.329	2.235
H8	2.128	0.857
H9	2.802	-1.471
H10	1.032	-2.019

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3330	2.4681	3.7087	2.6721	1.0856	1.0833	2.6401	4.5709	4.1235
C2	1.3330		1.4657	2.5029	1.7555	2.0942	2.1201	2.1453	3.4745	2.8002
C3	2.4681	1.4657		1.3323	2.7529	2.6964	3.4619	1.0885	2.1028	2.1194
C4	3.7087	2.5029	1.3323		3.1053	4.0277	4.6177	2.0972	1.0849	1.0852
Cl5	2.6721	1.7555	2.7529	3.1053		3.6824	2.8361	3.7211	4.1892	2.7260
H6	1.0856	2.0942	2.6964	4.0277	3.6824		1.8595	2.4061	4.6988	4.6707
H7	1.0833	2.1201	3.4619	4.6177	2.8361	1.8595		3.7218	5.5501	4.8660
H8	2.6401	2.1453	1.0885	2.0972	3.7211	2.4061	3.7218		2.4237	3.0782
H9	4.5709	3.4745	2.1028	1.0849	4.1892	4.6988	5.5501	2.4237		1.8531
H10	4.1235	2.8002	2.1194	1.0852	2.7260	4.6707	4.8660	3.0782	1.8531

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.674	C1	C2	Cl5	119.174
C2	C1	H6	119.622	C2	C1	H7	122.334
C2	C3	C4	126.832	C2	C3	H8	113.439
C3	C2	Cl5	117.152	C3	C4	H9	120.557
C3	C4	H10	122.157	C4	C3	H8	119.730
H6	C1	H7	118.043	H9	C4	H10	117.287

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

using model chemistry: wB97X-D/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	-0.407
2	C	-0.020
3	C	-0.102
4	C	-0.390
5	Cl	-0.019
6	H	0.188
7	H	0.199
8	H	0.177
9	H	0.178
10	H	0.195

	x	y	z	Total
	1.357	0.977	0.000	1.673
CHELPG
AIM
ESP

	x	y	z
x	8.672	-1.320	0.000
y	-1.320	11.480	0.000
z	0.000	0.000	3.019

<r²>	153.316
(<r²>)^1/2	12.382

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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