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	hartrees
Energy at 0K	-614.610371
Energy at 298.15K
HF Energy	-613.860642
Nuclear repulsion energy	195.644870

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3161	2.27
2	A'	3274	3154	4.65
3	A'	3187	3071	5.91
4	A'	3177	3060	1.35
5	A'	3172	3056	1.98
6	A'	1718	1655	5.93
7	A'	1653	1593	30.33
8	A'	1459	1406	0.56
9	A'	1410	1359	5.03
10	A'	1316	1268	0.28
11	A'	1250	1204	41.84
12	A'	1036	998	2.60
13	A'	912	879	7.66
14	A'	641	618	18.70
15	A'	522	503	1.22
16	A'	388	374	1.61
17	A'	247	238	0.09
18	A"	995	958	20.11
19	A"	950	916	32.74
20	A"	914	881	35.49
21	A"	749	722	1.21
22	A"	666	641	0.07
23	A"	410	395	9.06
24	A"	147	142	0.32

Atom	x (Å)	y (Å)
C1	-0.309	1.901
C2	0.000	0.587
C3	1.385	0.074
C4	1.755	-1.225
Cl5	-1.301	-0.603
H6	0.497	2.641
H7	-1.342	2.253
H8	2.150	0.860
H9	2.813	-1.499
H10	1.018	-2.033

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3500	2.4913	3.7461	2.6936	1.0938	1.0918	2.6703	4.6160	4.1522
C2	1.3500		1.4769	2.5226	1.7632	2.1133	2.1393	2.1674	3.5022	2.8112
C3	2.4913	1.4769		1.3511	2.7702	2.7161	3.4906	1.0967	2.1247	2.1390
C4	3.7461	2.5226	1.3511		3.1187	4.0658	4.6571	2.1225	1.0934	1.0930
Cl5	2.6936	1.7632	2.7702	3.1187		3.7090	2.8559	3.7486	4.2109	2.7252
H6	1.0938	2.1133	2.7161	4.0658	3.7090		1.8799	2.4300	4.7438	4.7032
H7	1.0918	2.1393	3.4906	4.6571	2.8559	1.8799		3.7600	5.5985	4.8931
H8	2.6703	2.1674	1.0967	2.1225	3.7486	2.4300	3.7600		2.4502	3.1066
H9	4.6160	3.5022	2.1247	1.0934	4.2109	4.7438	5.5985	2.4502		1.8728
H10	4.1522	2.8112	2.1390	1.0930	2.7252	4.7032	4.8931	3.1066	1.8728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.534	C1	C2	Cl5	119.224
C2	C1	H6	119.339	C2	C1	H7	121.996
C2	C3	C4	126.196	C2	C3	H8	113.921
C3	C2	Cl5	117.242	C3	C4	H9	120.364
C3	C4	H10	121.774	C4	C3	H8	119.882
H6	C1	H7	118.665	H9	C4	H10	117.862

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

using model chemistry: CCSD/aug-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: CCSD/aug-cc-pVDZ

States and conformations

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