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	hartrees
Energy at 0K	-614.567306
Energy at 298.15K
HF Energy	-613.852894
Nuclear repulsion energy	195.919769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3159	2.21
2	A'	3296	3153	4.39
3	A'	3206	3067	5.90
4	A'	3197	3058	0.86
5	A'	3190	3052	1.95
6	A'	1744	1668	4.37
7	A'	1677	1604	22.88
8	A'	1464	1401	0.57
9	A'	1417	1355	4.78
10	A'	1321	1264	0.40
11	A'	1267	1212	39.79
12	A'	1044	999	3.63
13	A'	920	880	6.48
14	A'	653	625	16.86
15	A'	527	504	0.80
16	A'	388	371	1.56
17	A'	247	237	0.08
18	A"	1008	965	18.47
19	A"	946	905	29.05
20	A"	906	866	36.43
21	A"	754	722	0.75
22	A"	670	641	0.23
23	A"	413	395	6.04
24	A"	138	132	0.19

Atom	x (Å)	y (Å)
C1	-0.293	1.899
C2	0.000	0.583
C3	1.383	0.063
C4	1.748	-1.234
Cl5	-1.305	-0.591
H6	0.520	2.632
H7	-1.324	2.262
H8	2.153	0.846
H9	2.807	-1.511
H10	1.009	-2.042

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3477	2.4858	3.7389	2.6880	1.0951	1.0930	2.6626	4.6083	4.1499
C2	1.3477		1.4776	2.5214	1.7560	2.1138	2.1378	2.1685	3.5022	2.8122
C3	2.4858	1.4776		1.3473	2.7666	2.7103	3.4875	1.0979	2.1225	2.1374
C4	3.7389	2.5214	1.3473		3.1198	4.0564	4.6536	2.1190	1.0949	1.0942
Cl5	2.6880	1.7560	2.7666	3.1198		3.7045	2.8532	3.7446	4.2138	2.7312
H6	1.0951	2.1138	2.7103	4.0564	3.7045		1.8810	2.4199	4.7324	4.6992
H7	1.0930	2.1378	3.4875	4.6536	2.8532	1.8810		3.7538	5.5945	4.8951
H8	2.6626	2.1685	1.0979	2.1190	3.7446	2.4199	3.7538		2.4461	3.1055
H9	4.6083	3.5022	2.1225	1.0949	4.2138	4.7324	5.5945	2.4461		1.8744
H10	4.1499	2.8122	2.1374	1.0942	2.7312	4.6992	4.8951	3.1055	1.8744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.184	C1	C2	Cl5	119.425
C2	C1	H6	119.486	C2	C1	H7	121.958
C2	C3	C4	126.331	C2	C3	H8	113.886
C3	C2	Cl5	117.391	C3	C4	H9	120.363
C3	C4	H10	121.847	C4	C3	H8	119.783
H6	C1	H7	118.556	H9	C4	H10	117.790

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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

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