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	hartrees
Energy at 0K	-615.098076
Energy at 298.15K
HF Energy	-614.960954
Nuclear repulsion energy	193.727248

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'	3305	3305	2.38	67.97	0.72	0.84
2	A'	3296	3296	7.90	67.15	0.67	0.81
3	A'	3205	3205	4.27	138.30	0.12	0.21
4	A'	3199	3199	3.28	104.02	0.16	0.28
5	A'	3176	3176	5.91	43.45	0.49	0.66
6	A'	1723	1723	7.55	184.25	0.29	0.45
7	A'	1665	1665	27.22	3.54	0.44	0.61
8	A'	1512	1512	0.71	60.59	0.41	0.58
9	A'	1460	1460	5.19	5.35	0.43	0.60
10	A'	1370	1370	0.95	27.75	0.34	0.51
11	A'	1263	1263	52.30	12.07	0.34	0.51
12	A'	1077	1077	10.72	4.80	0.69	0.81
13	A'	920	920	8.44	0.87	0.45	0.62
14	A'	600	600	24.07	17.69	0.16	0.27
15	A'	518	518	8.83	6.64	0.67	0.81
16	A'	388	388	1.13	4.57	0.75	0.85
17	A'	246	246	0.28	3.37	0.69	0.82
18	A"	1024	1024	25.50	1.54	0.75	0.86
19	A"	981	981	52.25	2.03	0.75	0.86
20	A"	945	945	58.11	2.56	0.75	0.86
21	A"	767	767	0.43	20.53	0.75	0.86
22	A"	674	674	0.37	2.15	0.75	0.86
23	A"	416	416	6.82	4.84	0.75	0.86
24	A"	143	143	0.29	3.49	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.409	1.893
C2	0.000	0.615
C3	1.390	0.166
C4	1.836	-1.104
Cl5	-1.291	-0.706
H6	0.327	2.691
H7	-1.454	2.171
H8	2.106	0.987
H9	2.898	-1.319
H10	1.161	-1.952

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3419	2.4935	3.7435	2.7441	1.0857	1.0815	2.6730	4.6095	4.1525
C2	1.3419		1.4609	2.5142	1.8464	2.1024	2.1300	2.1389	3.4837	2.8167
C3	2.4935	1.4609		1.3455	2.8193	2.7401	3.4799	1.0892	2.1161	2.1302
C4	3.7435	2.5142	1.3455		3.1515	4.0839	4.6416	2.1080	1.0839	1.0838
Cl5	2.7441	1.8464	2.8193	3.1515		3.7626	2.8818	3.7954	4.2333	2.7501
H6	1.0857	2.1024	2.7401	4.0839	3.7626		1.8548	2.4641	4.7637	4.7175
H7	1.0815	2.1300	3.4799	4.6416	2.8818	1.8548		3.7518	5.5783	4.8823
H8	2.6730	2.1389	1.0892	2.1080	3.7954	2.4641	3.7518		2.4379	3.0870
H9	4.6095	3.4837	2.1161	1.0839	4.2333	4.7637	5.5783	2.4379		1.8487
H10	4.1525	2.8167	2.1302	1.0838	2.7501	4.7175	4.8823	3.0870	1.8487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.606	C1	C2	Cl5	117.921
C2	C1	H6	119.634	C2	C1	H7	122.660
C2	C3	C4	127.203	C2	C3	H8	113.217
C3	C2	Cl5	116.473	C3	C4	H9	120.781
C3	C4	H10	122.176	C4	C3	H8	119.580
H6	C1	H7	117.706	H9	C4	H10	117.043

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

using model chemistry: B2PLYP/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	-0.302
2	C	-0.153
3	C	-0.070
4	C	-0.303
5	Cl	0.038
6	H	0.159
7	H	0.169
8	H	0.154
9	H	0.142
10	H	0.167

	x	y	z	Total
	1.625	1.348	0.000	2.111
CHELPG
AIM
ESP

	x	y	z
x	8.813	-1.234	-0.000
y	-1.234	11.147	0.000
z	-0.000	0.000	2.464

<r²>	158.311
(<r²>)^1/2	12.582

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

using model chemistry: B2PLYP/6-31G

States and conformations

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