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	hartrees
Energy at 0K	-40.495519
Energy at 298.15K
HF Energy	-40.495519
Nuclear repulsion energy	79.624858

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'	3243	3144	5.40	73.94	0.73	0.84
2	A'	3236	3137	9.62	79.06	0.67	0.80
3	A'	3146	3050	8.34	234.68	0.15	0.27
4	A'	3142	3046	5.11	59.30	0.25	0.40
5	A'	3132	3037	4.64	25.64	0.68	0.81
6	A'	1673	1622	5.40	290.42	0.26	0.41
7	A'	1623	1574	41.32	16.75	0.27	0.42
8	A'	1450	1406	0.69	87.03	0.38	0.55
9	A'	1404	1361	3.68	4.97	0.38	0.56
10	A'	1309	1269	0.28	41.56	0.30	0.47
11	A'	1226	1189	56.43	13.63	0.42	0.59
12	A'	1033	1001	7.03	6.13	0.58	0.73
13	A'	895	868	12.28	0.95	0.54	0.70
14	A'	622	603	26.59	15.41	0.13	0.23
15	A'	515	499	2.13	7.29	0.60	0.75
16	A'	382	371	1.52	4.98	0.75	0.86
17	A'	240	233	0.14	3.35	0.69	0.81
18	A"	1003	972	26.22	1.09	0.75	0.86
19	A"	938	910	42.50	3.37	0.75	0.86
20	A"	900	873	60.27	2.78	0.75	0.86
21	A"	756	733	1.21	8.73	0.75	0.86
22	A"	663	643	0.09	0.99	0.75	0.86
23	A"	415	402	8.47	2.02	0.75	0.86
24	A"	157	152	0.23	1.76	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.331	1.896
C2	0.000	0.591
C3	1.386	0.091
C4	1.780	-1.196
Cl5	-1.302	-0.623
H6	0.455	2.650
H7	-1.363	2.234
H8	2.135	0.886
H9	2.838	-1.450
H10	1.066	-2.017

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3465	2.4911	3.7441	2.7001	1.0888	1.0858	2.6645	4.6083	4.1548
C2	1.3465		1.4734	2.5222	1.7805	2.1084	2.1349	2.1551	3.4954	2.8172
C3	2.4911	1.4734		1.3465	2.7819	2.7224	3.4855	1.0919	2.1173	2.1323
C4	3.7441	2.5222	1.3465		3.1350	4.0677	4.6524	2.1126	1.0879	1.0874
Cl5	2.7001	1.7805	2.7819	3.1350		3.7148	2.8581	3.7540	4.2219	2.7481
H6	1.0888	2.1084	2.7224	4.0677	3.7148		1.8645	2.4353	4.7417	4.7062
H7	1.0858	2.1349	3.4855	4.6524	2.8581	1.8645		3.7482	5.5873	4.8960
H8	2.6645	2.1551	1.0919	2.1126	3.7540	2.4353	3.7482		2.4398	3.0935
H9	4.6083	3.4954	2.1173	1.0879	4.2219	4.7417	5.5873	2.4398		1.8600
H10	4.1548	2.8172	2.1323	1.0874	2.7481	4.7062	4.8960	3.0935	1.8600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.046	C1	C2	Cl5	118.761
C2	C1	H6	119.562	C2	C1	H7	122.380
C2	C3	C4	126.817	C2	C3	H8	113.463
C3	C2	Cl5	117.194	C3	C4	H9	120.483
C3	C4	H10	121.984	C4	C3	H8	119.720
H6	C1	H7	118.058	H9	C4	H10	117.533

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

using model chemistry: B3LYP/CEP-121G*

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	-0.634
2	C	0.372
3	C	-0.035
4	C	-0.534
5	Cl	-0.112
6	H	0.195
7	H	0.194
8	H	0.194
9	H	0.166
10	H	0.194

	x	y	z	Total
	1.277	0.935	0.000	1.583
CHELPG
AIM
ESP

	x	y	z
x	9.790	-1.696	0.000
y	-1.696	12.794	0.000
z	0.000	0.000	4.263

<r²>	113.793
(<r²>)^1/2	10.667

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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