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	hartrees
Energy at 0K	-614.187181
Energy at 298.15K
HF Energy	-613.737166
Nuclear repulsion energy	192.130407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3121	4.48
2	A'	3228	3110	10.87
3	A'	3144	3030	5.92
4	A'	3139	3025	4.01
5	A'	3114	3000	7.54
6	A'	1706	1644	6.43
7	A'	1648	1588	19.28
8	A'	1502	1447	0.78
9	A'	1448	1395	3.73
10	A'	1358	1309	1.16
11	A'	1257	1211	42.87
12	A'	1071	1032	7.97
13	A'	910	877	6.73
14	A'	593	572	18.56
15	A'	514	495	6.27
16	A'	384	370	0.85
17	A'	243	234	0.32
18	A"	989	953	33.22
19	A"	940	906	40.99
20	A"	925	891	45.92
21	A"	739	712	0.39
22	A"	659	635	0.29
23	A"	404	390	6.40
24	A"	125	120	0.22

Atom	x (Å)	y (Å)
C1	-0.400	1.908
C2	0.000	0.617
C3	1.404	0.161
C4	1.849	-1.120
Cl5	-1.308	-0.704
H6	0.344	2.709
H7	-1.450	2.198
H8	2.128	0.985
H9	2.919	-1.341
H10	1.172	-1.976

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3512	2.5114	3.7717	2.7649	1.0934	1.0893	2.6918	4.6441	4.1899
C2	1.3512		1.4765	2.5370	1.8590	2.1199	2.1455	2.1600	3.5145	2.8457
C3	2.5114	1.4765		1.3559	2.8467	2.7598	3.5069	1.0971	2.1328	2.1495
C4	3.7717	2.5370	1.3559		3.1843	4.1141	4.6793	2.1234	1.0919	1.0915
Cl5	2.7649	1.8590	2.8467	3.1843		3.7915	2.9059	3.8290	4.2740	2.7871
H6	1.0934	2.1199	2.7598	4.1141	3.7915		1.8650	2.4813	4.7991	4.7576
H7	1.0893	2.1455	3.5069	4.6793	2.9059	1.8650		3.7786	5.6224	4.9296
H8	2.6918	2.1600	1.0971	2.1234	3.8290	2.4813	3.7786		2.4567	3.1117
H9	4.6441	3.5145	2.1328	1.0919	4.2740	4.7991	5.6224	2.4567		1.8581
H10	4.1899	2.8457	2.1495	1.0915	2.7871	4.7576	4.9296	3.1117	1.8581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.225	C1	C2	Cl5	118.057
C2	C1	H6	119.891	C2	C1	H7	122.713
C2	C3	C4	127.149	C2	C3	H8	113.313
C3	C2	Cl5	116.718	C3	C4	H9	120.847
C3	C4	H10	122.506	C4	C3	H8	119.538
H6	C1	H7	117.396	H9	C4	H10	116.648

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

using model chemistry: QCISD/6-31G

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/6-31G

States and conformations

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