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	hartrees
Energy at 0K	-614.679351
Energy at 298.15K
HF Energy	-613.841624
Nuclear repulsion energy	197.496486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3132	0.98
2	A'	3304	3124	3.26
3	A'	3219	3043	3.96
4	A'	3212	3037	0.67
5	A'	3204	3030	1.59
6	A'	1741	1646	4.61
7	A'	1675	1584	22.85
8	A'	1480	1399	0.65
9	A'	1432	1354	6.64
10	A'	1341	1268	0.39
11	A'	1268	1199	41.37
12	A'	1055	997	4.80
13	A'	924	874	8.06
14	A'	655	620	18.46
15	A'	530	501	0.92
16	A'	390	369	1.73
17	A'	249	236	0.08
18	A"	1031	975	16.52
19	A"	970	917	29.01
20	A"	932	881	38.69
21	A"	774	732	0.84
22	A"	686	648	0.17
23	A"	420	397	4.76
24	A"	143	136	0.20

Atom	x (Å)	y (Å)
C1	-0.301	1.883
C2	0.000	0.582
C3	1.373	0.067
C4	1.738	-1.217
Cl5	-1.292	-0.593
H6	0.497	2.615
H7	-1.322	2.236
H8	2.130	0.846
H9	2.786	-1.489
H10	1.013	-2.020

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3353	2.4697	3.7105	2.6665	1.0831	1.0806	2.6424	4.5718	4.1181
C2	1.3353		1.4663	2.5015	1.7462	2.0932	2.1179	2.1459	3.4715	2.7921
C3	2.4697	1.4663		1.3350	2.7456	2.6946	3.4598	1.0861	2.1021	2.1179
C4	3.7105	2.5015	1.3350		3.0940	4.0283	4.6143	2.1001	1.0824	1.0821
Cl5	2.6665	1.7462	2.7456	3.0940		3.6730	2.8292	3.7120	4.1754	2.7112
H6	1.0831	2.0932	2.6946	4.0283	3.6730		1.8581	2.4073	4.6999	4.6639
H7	1.0806	2.1179	3.4598	4.6143	2.8292	1.8581		3.7212	5.5460	4.8549
H8	2.6424	2.1459	1.0861	2.1001	3.7120	2.4073	3.7212		2.4263	3.0762
H9	4.5718	3.4715	2.1021	1.0824	4.1754	4.6999	5.5460	2.4263		1.8506
H10	4.1181	2.7921	2.1179	1.0821	2.7112	4.6639	4.8549	3.0762	1.8506

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.583	C1	C2	Cl5	119.241
C2	C1	H6	119.522	C2	C1	H7	122.126
C2	C3	C4	126.430	C2	C3	H8	113.600
C3	C2	Cl5	117.176	C3	C4	H9	120.459
C3	C4	H10	122.033	C4	C3	H8	119.971
H6	C1	H7	118.352	H9	C4	H10	117.508

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

using model chemistry: CCSD/6-31G(2df,p)

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: CCSD/6-31G(2df,p)

States and conformations

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