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	hartrees
Energy at 0K	-607.275899
Energy at 298.15K
HF Energy	-607.017996
Nuclear repulsion energy	192.910810

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'	3624	3221	0.74	28.21	0.71	0.83
2	A'	3621	3219	2.39	39.59	0.75	0.86
3	A'	3510	3120	0.70	48.96	0.24	0.38
4	A'	3464	3079	8.35	43.83	0.14	0.25
5	A'	3460	3076	32.62	31.92	0.13	0.23
6	A'	1805	1605	3.10	18.16	0.60	0.75
7	A'	1739	1545	3.98	2.27	0.65	0.79
8	A'	1583	1407	0.39	33.64	0.49	0.66
9	A'	1524	1355	1.56	2.51	0.72	0.84
10	A'	1412	1255	3.67	10.06	0.64	0.78
11	A'	1357	1206	37.79	8.37	0.30	0.46
12	A'	1112	989	5.80	3.05	0.75	0.86
13	A'	969	862	3.70	2.68	0.47	0.64
14	A'	691	615	10.70	8.33	0.21	0.35
15	A'	536	476	0.83	2.80	0.69	0.82
16	A'	378	336	1.89	1.77	0.75	0.86
17	A'	236	210	0.64	1.42	0.70	0.82
18	A"	1117	993	6.35	0.10	0.75	0.86
19	A"	991	881	12.33	0.01	0.75	0.86
20	A"	947	842	19.00	0.03	0.75	0.86
21	A"	824	733	0.06	9.55	0.75	0.86
22	A"	714	635	2.63	2.11	0.75	0.86
23	A"	405	360	0.16	2.33	0.75	0.86
24	A"	119	106	0.15	1.93	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.336	1.921
C2	0.000	0.605
C3	1.420	0.096
C4	1.787	-1.206
Cl5	-1.316	-0.636
H6	0.454	2.685
H7	-1.381	2.257
H8	2.183	0.891
H9	2.848	-1.494
H10	1.043	-2.014

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3574	2.5327	3.7792	2.7385	1.0989	1.0981	2.7208	4.6681	4.1691
C2	1.3574		1.5090	2.5446	1.8096	2.1281	2.1533	2.2014	3.5376	2.8194
C3	2.5327	1.5090		1.3523	2.8328	2.7634	3.5385	1.1021	2.1361	2.1430
C4	3.7792	2.5446	1.3523		3.1553	4.1125	4.6940	2.1343	1.0986	1.0984
Cl5	2.7385	1.8096	2.8328	3.1553		3.7633	2.8946	3.8181	4.2511	2.7321
H6	1.0989	2.1281	2.7634	4.1125	3.7633		1.8841	2.4908	4.8152	4.7352
H7	1.0981	2.1533	3.5385	4.6940	2.8946	1.8841		3.8167	5.6526	4.9114
H8	2.7208	2.2014	1.1021	2.1343	3.8181	2.4908	3.8167		2.4760	3.1208
H9	4.6681	3.5376	2.1361	1.0986	4.2511	4.8152	5.6526	2.4760		1.8779
H10	4.1691	2.8194	2.1430	1.0984	2.7321	4.7352	4.9114	3.1208	1.8779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.073	C1	C2	Cl5	119.007
C2	C1	H6	119.716	C2	C1	H7	122.195
C2	C3	C4	125.490	C2	C3	H8	114.031
C3	C2	Cl5	116.921	C3	C4	H9	120.930
C3	C4	H10	121.612	C4	C3	H8	120.479
H6	C1	H7	118.089	H9	C4	H10	117.458

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

using model chemistry: MP2=FULL/STO-3G

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

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