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	hartrees
Energy at 0K	-614.573558
Energy at 298.15K
HF Energy	-613.852547
Nuclear repulsion energy	195.718292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3160	2.40
2	A'	3287	3154	4.65
3	A'	3198	3068	6.31
4	A'	3188	3059	0.99
5	A'	3182	3053	1.89
6	A'	1730	1660	4.56
7	A'	1663	1596	24.29
8	A'	1460	1401	0.48
9	A'	1411	1354	4.77
10	A'	1316	1263	0.55
11	A'	1260	1209	40.90
12	A'	1040	998	3.84
13	A'	916	879	6.91
14	A'	646	620	17.79
15	A'	525	503	0.88
16	A'	386	370	1.63
17	A'	246	236	0.09
18	A"	1003	962	19.15
19	A"	938	900	27.47
20	A"	897	860	35.71
21	A"	750	719	0.79
22	A"	666	639	0.25
23	A"	411	395	6.05
24	A"	139	133	0.20

Atom	x (Å)	y (Å)
C1	-0.296	1.901
C2	0.000	0.584
C3	1.384	0.065
C4	1.750	-1.234
Cl5	-1.305	-0.594
H6	0.516	2.636
H7	-1.328	2.262
H8	2.153	0.849
H9	2.810	-1.510
H10	1.012	-2.042

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3500	2.4887	3.7440	2.6916	1.0955	1.0934	2.6656	4.6137	4.1542
C2	1.3500		1.4779	2.5236	1.7584	2.1158	2.1402	2.1691	3.5046	2.8140
C3	2.4887	1.4779		1.3498	2.7686	2.7133	3.4904	1.0982	2.1250	2.1396
C4	3.7440	2.5236	1.3498		3.1216	4.0620	4.6584	2.1216	1.0953	1.0947
Cl5	2.6916	1.7584	2.7686	3.1216		3.7084	2.8565	3.7471	4.2159	2.7317
H6	1.0955	2.1158	2.7133	4.0620	3.7084		1.8821	2.4232	4.7384	4.7040
H7	1.0934	2.1402	3.4904	4.6584	2.8565	1.8821		3.7572	5.5997	4.8989
H8	2.6656	2.1691	1.0982	2.1216	3.7471	2.4232	3.7572		2.4490	3.1081
H9	4.6137	3.5046	2.1250	1.0953	4.2159	4.7384	5.5997	2.4490		1.8755
H10	4.1542	2.8140	2.1396	1.0947	2.7317	4.7040	4.8989	3.1081	1.8755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.240	C1	C2	Cl5	119.396
C2	C1	H6	119.446	C2	C1	H7	121.958
C2	C3	C4	126.310	C2	C3	H8	113.893
C3	C2	Cl5	117.364	C3	C4	H9	120.357
C3	C4	H10	121.811	C4	C3	H8	119.798
H6	C1	H7	118.596	H9	C4	H10	117.833

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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