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	hartrees
Energy at 0K	-615.552921
Energy at 298.15K
HF Energy	-615.552921
Nuclear repulsion energy	197.518870

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'	3311	3140	1.70	69.76	0.73	0.84
2	A'	3300	3129	5.04	69.22	0.66	0.80
3	A'	3214	3048	4.49	225.06	0.12	0.22
4	A'	3213	3046	0.46	9.23	0.40	0.57
5	A'	3197	3032	4.66	27.78	0.69	0.82
6	A'	1745	1655	4.55	231.55	0.28	0.43
7	A'	1687	1600	32.25	10.72	0.29	0.45
8	A'	1479	1403	0.91	59.92	0.41	0.58
9	A'	1433	1359	6.54	3.87	0.40	0.57
10	A'	1337	1268	0.22	28.27	0.37	0.54
11	A'	1263	1198	53.12	12.49	0.44	0.61
12	A'	1050	995	8.18	4.50	0.60	0.75
13	A'	920	872	8.79	0.36	0.56	0.72
14	A'	651	617	25.34	12.09	0.13	0.23
15	A'	531	504	1.16	6.00	0.58	0.73
16	A'	393	372	1.54	3.99	0.75	0.86
17	A'	248	235	0.13	2.59	0.70	0.82
18	A"	1021	968	19.63	0.91	0.75	0.86
19	A"	958	908	41.53	2.03	0.75	0.86
20	A"	909	862	54.65	2.18	0.75	0.86
21	A"	769	729	0.66	15.21	0.75	0.86
22	A"	675	640	0.17	2.32	0.75	0.86
23	A"	422	400	6.19	4.65	0.75	0.86
24	A"	151	143	0.29	2.79	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.309	1.881
C2	0.000	0.581
C3	1.367	0.075
C4	1.747	-1.204
Cl5	-1.290	-0.601
H6	0.484	2.620
H7	-1.333	2.232
H8	2.120	0.860
H9	2.798	-1.470
H10	1.029	-2.017

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3357	2.4642	3.7075	2.6682	1.0847	1.0822	2.6350	4.5694	4.1210
C2	1.3357		1.4580	2.4980	1.7496	2.0957	2.1218	2.1382	3.4690	2.7945
C3	2.4642	1.4580		1.3344	2.7415	2.6945	3.4561	1.0879	2.1052	2.1189
C4	3.7075	2.4980	1.3344		3.0958	4.0279	4.6145	2.0981	1.0840	1.0842
Cl5	2.6682	1.7496	2.7415	3.0958		3.6773	2.8333	3.7095	4.1787	2.7168
H6	1.0847	2.0957	2.6945	4.0279	3.6773		1.8579	2.4032	4.6992	4.6692
H7	1.0822	2.1218	3.4561	4.6145	2.8333	1.8579		3.7155	5.5467	4.8613
H8	2.6350	2.1382	1.0879	2.0981	3.7095	2.4032	3.7155		2.4265	3.0771
H9	4.5694	3.4690	2.1052	1.0840	4.1787	4.6992	5.5467	2.4265		1.8515
H10	4.1210	2.7945	2.1189	1.0842	2.7168	4.6692	4.8613	3.0771	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.723	C1	C2	Cl5	119.116
C2	C1	H6	119.604	C2	C1	H7	122.343
C2	C3	C4	126.851	C2	C3	H8	113.459
C3	C2	Cl5	117.162	C3	C4	H9	120.690
C3	C4	H10	122.017	C4	C3	H8	119.689
H6	C1	H7	118.053	H9	C4	H10	117.293

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

using model chemistry: mPW1PW91/6-31G*

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	-0.409
2	C	-0.041
3	C	-0.102
4	C	-0.399
5	Cl	-0.003
6	H	0.192
7	H	0.201
8	H	0.181
9	H	0.182
10	H	0.200

	x	y	z	Total
	1.317	0.942	0.000	1.619
CHELPG
AIM
ESP

	x	y	z
x	8.802	-1.410	0.000
y	-1.410	11.474	0.000
z	0.000	0.000	3.030

<r²>	152.750
(<r²>)^1/2	12.359

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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