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	hartrees
Energy at 0K	-614.620030
Energy at 298.15K
HF Energy	-613.880506
Nuclear repulsion energy	196.927224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3141	3.13
2	A'	3282	3135	5.63
3	A'	3197	3054	5.95
4	A'	3189	3046	1.11
5	A'	3182	3039	2.40
6	A'	1737	1659	5.37
7	A'	1672	1597	24.31
8	A'	1478	1411	0.36
9	A'	1431	1367	4.42
10	A'	1330	1270	0.12
11	A'	1272	1215	44.57
12	A'	1050	1003	3.56
13	A'	923	881	7.70
14	A'	659	629	17.89
15	A'	533	509	0.85
16	A'	396	379	1.06
17	A'	249	238	0.07
18	A"	1005	960	25.11
19	A"	930	888	37.70
20	A"	894	854	39.98
21	A"	750	716	0.54
22	A"	664	635	0.06
23	A"	408	390	8.57
24	A"	126	120	0.29

Atom	x (Å)	y (Å)
C1	-0.284	1.888
C2	0.000	0.579
C3	1.377	0.058
C4	1.740	-1.231
Cl5	-1.304	-0.583
H6	0.525	2.612
H7	-1.304	2.254
H8	2.141	0.834
H9	2.791	-1.506
H10	1.012	-2.035

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3392	2.4717	3.7185	2.6729	1.0857	1.0836	2.6443	4.5790	4.1314
C2	1.3392		1.4726	2.5112	1.7466	2.0994	2.1229	2.1561	3.4831	2.8032
C3	2.4717	1.4726		1.3392	2.7567	2.6924	3.4660	1.0888	2.1073	2.1244
C4	3.7185	2.5112	1.3392		3.1126	4.0306	4.6278	2.1035	1.0853	1.0846
Cl5	2.6729	1.7466	2.7567	3.1126		3.6812	2.8374	3.7249	4.1971	2.7336
H6	1.0857	2.0994	2.6924	4.0306	3.6812		1.8634	2.4026	4.6993	4.6722
H7	1.0836	2.1229	3.4660	4.6278	2.8374	1.8634		3.7262	5.5587	4.8747
H8	2.6443	2.1561	1.0888	2.1035	3.7249	2.4026	3.7262		2.4277	3.0829
H9	4.5790	3.4831	2.1073	1.0853	4.1971	4.6993	5.5587	2.4277		1.8556
H10	4.1314	2.8032	2.1244	1.0846	2.7336	4.6722	4.8747	3.0829	1.8556

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.979	C1	C2	Cl5	119.460
C2	C1	H6	119.572	C2	C1	H7	122.025
C2	C3	C4	126.464	C2	C3	H8	113.811
C3	C2	Cl5	117.561	C3	C4	H9	120.366
C3	C4	H10	122.089	C4	C3	H8	119.724
H6	C1	H7	118.404	H9	C4	H10	117.546

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

using model chemistry: CCD/6-311G**

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: CCD/6-311G**

States and conformations

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