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	hartrees
Energy at 0K	-614.589813
Energy at 298.15K
HF Energy	-613.870826
Nuclear repulsion energy	196.585056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3123	4.09
2	A'	3257	3118	6.85
3	A'	3173	3038	6.62
4	A'	3165	3030	1.92
5	A'	3158	3024	2.94
6	A'	1725	1651	5.23
7	A'	1659	1588	28.12
8	A'	1476	1413	0.46
9	A'	1424	1364	5.76
10	A'	1336	1279	0.18
11	A'	1271	1217	45.77
12	A'	1057	1012	6.24
13	A'	921	882	8.59
14	A'	651	624	19.16
15	A'	534	511	0.92
16	A'	396	379	0.94
17	A'	251	240	0.13
18	A"	991	949	29.17
19	A"	917	878	43.68
20	A"	876	839	46.95
21	A"	746	714	0.76
22	A"	661	632	0.09
23	A"	405	388	9.70
24	A"	127	122	0.34

Atom	x (Å)	y (Å)
C1	-0.293	1.890
C2	0.000	0.581
C3	1.378	0.062
C4	1.747	-1.228
Cl5	-1.303	-0.588
H6	0.509	2.624
H7	-1.316	2.252
H8	2.143	0.840
H9	2.800	-1.499
H10	1.026	-2.040

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3416	2.4771	3.7266	2.6764	1.0872	1.0852	2.6529	4.5884	4.1454
C2	1.3416		1.4729	2.5152	1.7510	2.1056	2.1271	2.1587	3.4879	2.8145
C3	2.4771	1.4729		1.3420	2.7595	2.7056	3.4723	1.0908	2.1113	2.1314
C4	3.7266	2.5152	1.3420		3.1169	4.0466	4.6364	2.1059	1.0868	1.0860
Cl5	2.6764	1.7510	2.7595	3.1169		3.6884	2.8404	3.7307	4.2029	2.7443
H6	1.0872	2.1056	2.7056	4.0466	3.6884		1.8626	2.4195	4.7170	4.6927
H7	1.0852	2.1271	3.4723	4.6364	2.8404	1.8626		3.7363	5.5688	4.8893
H8	2.6529	2.1587	1.0908	2.1059	3.7307	2.4195	3.7363		2.4297	3.0892
H9	4.5884	3.4879	2.1113	1.0868	4.2029	4.7170	5.5688	2.4297		1.8546
H10	4.1454	2.8145	2.1314	1.0860	2.7443	4.6927	4.8893	3.0892	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.249	C1	C2	Cl5	119.277
C2	C1	H6	119.847	C2	C1	H7	122.102
C2	C3	C4	126.577	C2	C3	H8	113.876
C3	C2	Cl5	117.474	C3	C4	H9	120.386
C3	C4	H10	122.417	C4	C3	H8	119.547
H6	C1	H7	118.052	H9	C4	H10	117.197

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

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

States and conformations

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