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	hartrees
Energy at 0K	-615.171485
Energy at 298.15K
HF Energy	-615.171485
Nuclear repulsion energy	195.994321

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'	3213	3160	2.03	72.51	0.73	0.84
2	A'	3201	3148	5.58	72.03	0.65	0.79
3	A'	3116	3065	2.60	149.71	0.13	0.23
4	A'	3115	3064	1.50	85.68	0.12	0.22
5	A'	3094	3043	6.17	44.39	0.50	0.67
6	A'	1666	1639	3.29	192.13	0.28	0.44
7	A'	1614	1587	32.82	13.44	0.27	0.42
8	A'	1426	1403	1.04	55.54	0.40	0.58
9	A'	1380	1358	5.51	3.85	0.36	0.53
10	A'	1290	1268	0.10	26.79	0.37	0.54
11	A'	1213	1193	53.94	9.99	0.46	0.63
12	A'	1011	994	8.09	4.22	0.61	0.76
13	A'	888	873	8.83	0.45	0.74	0.85
14	A'	621	611	27.32	14.15	0.13	0.23
15	A'	513	504	1.63	5.78	0.60	0.75
16	A'	379	373	1.39	4.25	0.75	0.85
17	A'	240	236	0.13	2.82	0.69	0.81
18	A"	974	958	19.03	0.51	0.75	0.86
19	A"	896	882	34.74	1.03	0.75	0.86
20	A"	842	828	51.19	1.11	0.75	0.86
21	A"	736	724	0.70	14.64	0.75	0.86
22	A"	643	632	0.15	1.87	0.75	0.86
23	A"	407	400	5.26	4.76	0.75	0.86
24	A"	155	152	0.27	2.84	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.326	1.895
C2	0.000	0.585
C3	1.372	0.087
C4	1.768	-1.201
Cl5	-1.294	-0.616
H6	0.468	2.647
H7	-1.362	2.240
H8	2.125	0.886
H9	2.831	-1.460
H10	1.050	-2.026

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3493	2.4809	3.7378	2.6913	1.0942	1.0914	2.6507	4.6065	4.1548
C2	1.3493		1.4603	2.5138	1.7662	2.1144	2.1427	2.1462	3.4923	2.8142
C3	2.4809	1.4603		1.3472	2.7577	2.7159	3.4802	1.0979	2.1256	2.1367
C4	3.7378	2.5138	1.3472		3.1179	4.0623	4.6516	2.1173	1.0933	1.0937
Cl5	2.6913	1.7662	2.7577	3.1179		3.7092	2.8571	3.7348	4.2102	2.7350
H6	1.0942	2.1144	2.7159	4.0623	3.7092		1.8743	2.4184	4.7385	4.7091
H7	1.0914	2.1427	3.4802	4.6516	2.8571	1.8743		3.7403	5.5914	4.8999
H8	2.6507	2.1462	1.0979	2.1173	3.7348	2.4184	3.7403		2.4498	3.1038
H9	4.6065	3.4923	2.1256	1.0933	4.2102	4.7385	5.5914	2.4498		1.8684
H10	4.1548	2.8142	2.1367	1.0937	2.7350	4.7091	4.8999	3.1038	1.8684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.964	C1	C2	Cl5	118.894
C2	C1	H6	119.478	C2	C1	H7	122.426
C2	C3	C4	127.067	C2	C3	H8	113.299
C3	C2	Cl5	117.143	C3	C4	H9	120.790
C3	C4	H10	121.836	C4	C3	H8	119.634
H6	C1	H7	118.096	H9	C4	H10	117.374

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

using model chemistry: PBEPBEultrafine/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	-0.378
2	C	-0.022
3	C	-0.075
4	C	-0.363
5	Cl	-0.008
6	H	0.172
7	H	0.180
8	H	0.154
9	H	0.161
10	H	0.178

	x	y	z	Total
	1.274	0.915	0.000	1.569
CHELPG
AIM
ESP

	x	y	z
x	9.366	-1.490	0.000
y	-1.490	11.678	0.000
z	0.000	0.000	3.065

<r²>	154.824
(<r²>)^1/2	12.443

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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