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	hartrees
Energy at 0K	-611.387216
Energy at 298.15K
HF Energy	-610.878185
Nuclear repulsion energy	195.827512

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'	3286	3115	2.11	50.44	0.74	0.85
2	A'	3280	3110	5.20	57.83	0.68	0.81
3	A'	3194	3028	2.51	131.85	0.12	0.21
4	A'	3189	3023	1.30	65.85	0.14	0.24
5	A'	3170	3006	3.54	31.42	0.54	0.70
6	A'	1685	1597	4.23	36.95	0.34	0.51
7	A'	1641	1556	23.72	1.45	0.53	0.69
8	A'	1530	1451	1.63	40.23	0.44	0.61
9	A'	1476	1399	2.25	2.58	0.45	0.62
10	A'	1379	1307	0.48	14.42	0.38	0.55
11	A'	1265	1200	34.64	9.90	0.40	0.57
12	A'	1098	1041	9.43	3.12	0.69	0.82
13	A'	905	858	11.69	0.73	0.27	0.42
14	A'	623	590	18.47	9.55	0.15	0.26
15	A'	538	510	3.28	3.56	0.75	0.86
16	A'	402	381	0.85	2.77	0.74	0.85
17	A'	255	242	0.23	1.96	0.70	0.82
18	A"	1015	963	35.36	0.19	0.75	0.86
19	A"	960	910	41.94	0.31	0.75	0.86
20	A"	926	877	53.84	0.49	0.75	0.86
21	A"	767	727	1.03	20.52	0.75	0.86
22	A"	675	640	1.03	3.16	0.75	0.86
23	A"	408	387	7.65	5.52	0.75	0.86
24	A"	126	120	0.29	3.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.326	1.897
C2	0.000	0.592
C3	1.387	0.089
C4	1.760	-1.203
Cl5	-1.295	-0.618
H6	0.456	2.650
H7	-1.355	2.236
H8	2.144	0.873
H9	2.809	-1.482
H10	1.035	-2.010

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3443	2.4905	3.7366	2.6954	1.0861	1.0835	2.6730	4.6089	4.1363
C2	1.3443		1.4758	2.5147	1.7730	2.1081	2.1302	2.1620	3.4919	2.8001
C3	2.4905	1.4758		1.3450	2.7743	2.7256	3.4828	1.0898	2.1188	2.1279
C4	3.7366	2.5147	1.3450		3.1112	4.0686	4.6406	2.1119	1.0849	1.0848
Cl5	2.6954	1.7730	2.7743	3.1112		3.7084	2.8553	3.7486	4.1941	2.7137
H6	1.0861	2.1081	2.7256	4.0686	3.7084		1.8574	2.4507	4.7555	4.6958
H7	1.0835	2.1302	3.4828	4.6406	2.8553	1.8574		3.7543	5.5823	4.8720
H8	2.6730	2.1620	1.0898	2.1119	3.7486	2.4507	3.7543		2.4478	3.0890
H9	4.6089	3.4919	2.1188	1.0849	4.1941	4.7555	5.5823	2.4478		1.8509
H10	4.1363	2.8001	2.1279	1.0848	2.7137	4.6958	4.8720	3.0890	1.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.970	C1	C2	Cl5	119.042
C2	C1	H6	119.933	C2	C1	H7	122.300
C2	C3	C4	126.050	C2	C3	H8	114.003
C3	C2	Cl5	116.988	C3	C4	H9	120.998
C3	C4	H10	121.901	C4	C3	H8	119.948
H6	C1	H7	117.766	H9	C4	H10	117.101

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

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

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