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	hartrees
Energy at 0K	-615.609575
Energy at 298.15K
HF Energy	-615.609575
Nuclear repulsion energy	198.004917

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'	3274	3132	1.38	66.09	0.74	0.85
2	A'	3264	3123	3.63	64.96	0.63	0.78
3	A'	3181	3043	4.52	204.42	0.12	0.22
4	A'	3176	3038	0.56	50.59	0.13	0.23
5	A'	3168	3031	2.19	36.05	0.33	0.50
6	A'	1739	1664	6.04	347.73	0.21	0.34
7	A'	1679	1606	44.29	14.99	0.32	0.49
8	A'	1469	1405	1.50	59.63	0.37	0.54
9	A'	1422	1361	7.80	5.51	0.45	0.62
10	A'	1336	1278	0.04	39.16	0.25	0.40
11	A'	1253	1199	45.79	12.37	0.44	0.61
12	A'	1054	1009	5.09	4.11	0.50	0.67
13	A'	914	874	10.05	1.09	0.72	0.84
14	A'	648	619	21.05	15.38	0.05	0.09
15	A'	539	516	2.10	6.28	0.49	0.66
16	A'	397	380	1.63	2.53	0.75	0.86
17	A'	262	251	0.17	2.23	0.66	0.80
18	A"	1024	980	10.59	1.53	0.75	0.86
19	A"	981	939	46.83	5.26	0.75	0.86
20	A"	938	897	41.87	6.33	0.75	0.86
21	A"	775	741	1.22	0.46	0.75	0.86
22	A"	680	651	0.00	0.19	0.75	0.86
23	A"	425	406	10.17	0.50	0.75	0.86
24	A"	144	138	0.31	0.34	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.304	1.873
C2	0.000	0.582
C3	1.369	0.072
C4	1.741	-1.201
Cl5	-1.290	-0.598
H6	0.492	2.606
H7	-1.324	2.224
H8	2.122	0.852
H9	2.788	-1.466
H10	1.019	-2.006

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3264	2.4581	3.6919	2.6613	1.0813	1.0790	2.6315	4.5508	4.0989
C2	1.3264		1.4608	2.4919	1.7487	2.0826	2.1089	2.1388	3.4595	2.7818
C3	2.4581	1.4608		1.3259	2.7420	2.6814	3.4470	1.0844	2.0926	2.1070
C4	3.6919	2.4919	1.3259		3.0902	4.0063	4.5957	2.0881	1.0805	1.0810
Cl5	2.6613	1.7487	2.7420	3.0902		3.6663	2.8221	3.7073	4.1697	2.7048
H6	1.0813	2.0826	2.6814	4.0063	3.6663		1.8558	2.3940	4.6745	4.6419
H7	1.0790	2.1089	3.4470	4.5957	2.8221	1.8558		3.7087	5.5248	4.8355
H8	2.6315	2.1388	1.0844	2.0881	3.7073	2.3940	3.7087		2.4119	3.0634
H9	4.5508	3.4595	2.0926	1.0805	4.1697	4.6745	5.5248	2.4119		1.8496
H10	4.0989	2.7818	2.1070	1.0810	2.7048	4.6419	4.8355	3.0634	1.8496

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.680	C1	C2	Cl5	119.227
C2	C1	H6	119.403	C2	C1	H7	122.172
C2	C3	C4	126.741	C2	C3	H8	113.525
C3	C2	Cl5	117.093	C3	C4	H9	120.480
C3	C4	H10	121.853	C4	C3	H8	119.734
H6	C1	H7	118.425	H9	C4	H10	117.666

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-1.046
2	C	0.928
3	C	-0.266
4	C	-0.963
5	Cl	-0.317
6	H	0.296
7	H	0.419
8	H	0.267
9	H	0.359
10	H	0.322

	x	y	z	Total
	1.234	0.927	0.000	1.544
CHELPG
AIM
ESP

	x	y	z
x	10.490	-1.451	0.000
y	-1.451	13.028	0.000
z	0.000	0.000	6.575

<r²>	152.553
(<r²>)^1/2	12.351

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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