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	hartrees
Energy at 0K	-614.982119
Energy at 298.15K
HF Energy	-613.909503
Nuclear repulsion energy	198.672747

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'	3306	3306	0.51	52.49	0.74	0.85
2	A'	3300	3300	1.66	57.09	0.65	0.79
3	A'	3207	3207	3.70	205.76	0.12	0.22
4	A'	3200	3200	0.51	51.91	0.13	0.24
5	A'	3194	3194	1.07	30.48	0.41	0.58
6	A'	1695	1695	4.18	134.40	0.23	0.38
7	A'	1636	1636	34.02	4.13	0.26	0.41
8	A'	1468	1468	1.18	41.88	0.40	0.57
9	A'	1417	1417	5.52	2.49	0.43	0.60
10	A'	1320	1320	0.17	22.21	0.27	0.42
11	A'	1262	1262	42.09	10.49	0.50	0.67
12	A'	1039	1039	4.19	3.93	0.51	0.68
13	A'	917	917	8.18	0.35	0.75	0.86
14	A'	657	657	18.17	8.96	0.09	0.17
15	A'	528	528	0.74	4.94	0.50	0.67
16	A'	388	388	1.74	2.88	0.75	0.86
17	A'	249	249	0.05	1.92	0.68	0.81
18	A"	1014	1014	23.09	0.44	0.75	0.86
19	A"	937	937	33.15	2.52	0.75	0.86
20	A"	896	896	41.76	2.29	0.75	0.86
21	A"	766	766	1.02	3.43	0.75	0.86
22	A"	679	679	0.07	0.45	0.75	0.86
23	A"	425	425	8.54	0.39	0.75	0.86
24	A"	153	153	0.34	0.59	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.297	1.881
C2	0.000	0.577
C3	1.363	0.069
C4	1.715	-1.219
Cl5	-1.278	-0.589
H6	0.506	2.600
H7	-1.314	2.231
H8	2.125	0.836
H9	2.755	-1.501
H10	0.974	-2.001

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3376	2.4574	3.6963	2.6576	1.0780	1.0759	2.6380	4.5555	4.0851
C2	1.3376		1.4545	2.4838	1.7301	2.0857	2.1131	2.1410	3.4507	2.7560
C3	2.4574	1.4545		1.3361	2.7224	2.6722	3.4415	1.0812	2.0983	2.1067
C4	3.6963	2.4838	1.3361		3.0596	4.0067	4.5921	2.0963	1.0772	1.0772
Cl5	2.6576	1.7301	2.7224	3.0596		3.6543	2.8204	3.6900	4.1356	2.6590
H6	1.0780	2.0857	2.6722	4.0067	3.6543		1.8571	2.3945	4.6774	4.6253
H7	1.0759	2.1131	3.4415	4.5921	2.8204	1.8571		3.7117	5.5218	4.8117
H8	2.6380	2.1410	1.0812	2.0963	3.6900	2.3945	3.7117		2.4205	3.0621
H9	4.5555	3.4507	2.0983	1.0772	4.1356	4.6774	5.5218	2.4205		1.8499
H10	4.0851	2.7560	2.1067	1.0772	2.6590	4.6253	4.8117	3.0621	1.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.258	C1	C2	Cl5	119.517
C2	C1	H6	119.018	C2	C1	H7	121.847
C2	C3	C4	125.707	C2	C3	H8	114.391
C3	C2	Cl5	117.225	C3	C4	H9	120.421
C3	C4	H10	121.243	C4	C3	H8	119.902
H6	C1	H7	119.135	H9	C4	H10	118.336

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

using model chemistry: MP2=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

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