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	hartrees
Energy at 0K	-614.874769
Energy at 298.15K
HF Energy	-613.914271
Nuclear repulsion energy	199.009628

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'	3294	3134	0.57	42.73	0.73	0.84
2	A'	3292	3132	1.50	68.42	0.65	0.79
3	A'	3214	3058	3.60	210.15	0.10	0.18
4	A'	3199	3043	0.42	70.50	0.10	0.18
5	A'	3191	3036	1.50	24.05	0.71	0.83
6	A'	1707	1624	4.55	171.83	0.19	0.32
7	A'	1644	1565	34.79	4.46	0.28	0.43
8	A'	1467	1396	1.31	47.49	0.37	0.54
9	A'	1418	1349	6.34	2.97	0.48	0.65
10	A'	1317	1253	0.23	25.95	0.21	0.35
11	A'	1267	1205	42.34	8.90	0.49	0.66
12	A'	1037	987	3.08	3.61	0.53	0.69
13	A'	926	881	7.61	0.46	0.64	0.78
14	A'	661	629	17.92	11.87	0.05	0.09
15	A'	535	509	0.85	5.11	0.42	0.59
16	A'	392	373	1.61	2.15	0.75	0.86
17	A'	254	242	0.06	1.83	0.63	0.77
18	A"	1052	1001	11.73	0.59	0.75	0.86
19	A"	975	928	43.38	3.10	0.75	0.86
20	A"	931	885	35.95	4.39	0.75	0.86
21	A"	788	750	1.17	0.15	0.75	0.86
22	A"	685	652	0.21	0.07	0.75	0.86
23	A"	439	418	9.81	0.25	0.75	0.86
24	A"	169	161	0.42	0.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.308	1.876
C2	0.000	0.578
C3	1.358	0.077
C4	1.718	-1.207
Cl5	-1.272	-0.597
H6	0.488	2.603
H7	-1.329	2.216
H8	2.117	0.847
H9	2.760	-1.481
H10	0.981	-1.992

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3341	2.4519	3.6889	2.6540	1.0783	1.0756	2.6347	4.5478	4.0768
C2	1.3341		1.4476	2.4773	1.7316	2.0831	2.1090	2.1341	3.4433	2.7505
C3	2.4519	1.4476		1.3334	2.7154	2.6715	3.4341	1.0804	2.0960	2.1033
C4	3.6889	2.4773	1.3334		3.0519	4.0034	4.5821	2.0914	1.0772	1.0773
Cl5	2.6540	1.7316	2.7154	3.0519		3.6521	2.8131	3.6837	4.1278	2.6497
H6	1.0783	2.0831	2.6715	4.0034	3.6521		1.8576	2.3957	4.6736	4.6212
H7	1.0756	2.1090	3.4341	4.5821	2.8131	1.8576		3.7079	5.5121	4.7996
H8	2.6347	2.1341	1.0804	2.0914	3.6837	2.3957	3.7079		2.4148	3.0573
H9	4.5478	3.4433	2.0960	1.0772	4.1278	4.6736	5.5121	2.4148		1.8509
H10	4.0768	2.7505	2.1033	1.0773	2.6497	4.6212	4.7996	3.0573	1.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.586	C1	C2	Cl5	119.366
C2	C1	H6	119.050	C2	C1	H7	121.771
C2	C3	C4	125.891	C2	C3	H8	114.380
C3	C2	Cl5	117.048	C3	C4	H9	120.430
C3	C4	H10	121.131	C4	C3	H8	119.729
H6	C1	H7	119.179	H9	C4	H10	118.439

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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