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	hartrees
Energy at 0K	-611.222855
Energy at 298.15K
HF Energy	-610.770846
Nuclear repulsion energy	192.660123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3134	1.45
2	A'	3225	3126	5.87
3	A'	3146	3049	3.74
4	A'	3139	3043	2.72
5	A'	3119	3023	3.59
6	A'	1693	1641	8.10
7	A'	1649	1598	18.19
8	A'	1516	1469	2.07
9	A'	1467	1422	3.39
10	A'	1369	1327	1.14
11	A'	1254	1215	40.81
12	A'	1088	1054	8.82
13	A'	896	869	9.18
14	A'	593	575	15.76
15	A'	506	491	7.61
16	A'	383	371	0.78
17	A'	247	239	0.42
18	A"	1002	971	30.18
19	A"	957	927	44.60
20	A"	945	916	45.38
21	A"	753	729	0.44
22	A"	665	645	0.84
23	A"	403	391	7.85
24	A"	130	126	0.39

Atom	x (Å)	y (Å)
C1	-0.427	1.896
C2	0.000	0.626
C3	1.406	0.185
C4	1.846	-1.088
Cl5	-1.292	-0.726
H6	0.295	2.713
H7	-1.481	2.158
H8	2.122	1.011
H9	2.911	-1.314
H10	1.162	-1.934

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3402	2.5077	3.7508	2.7616	1.0901	1.0862	2.6982	4.6306	4.1467
C2	1.3402		1.4739	2.5186	1.8700	2.1082	2.1310	2.1571	3.4978	2.8112
C3	2.5077	1.4739		1.3464	2.8481	2.7616	3.4971	1.0933	2.1234	2.1330
C4	3.7508	2.5186	1.3464		3.1586	4.1050	4.6479	2.1172	1.0887	1.0880
Cl5	2.7616	1.8700	2.8481	3.1586		3.7879	2.8907	3.8310	4.2436	2.7351
H6	1.0901	2.1082	2.7616	4.1050	3.7879		1.8606	2.4970	4.8018	4.7273
H7	1.0862	2.1310	3.4971	4.6479	2.8907	1.8606		3.7813	5.5982	4.8715
H8	2.6982	2.1571	1.0933	2.1172	3.8310	2.4970	3.7813		2.4550	3.0979
H9	4.6306	3.4978	2.1234	1.0887	4.2436	4.8018	5.5982	2.4550		1.8555
H10	4.1467	2.8112	2.1330	1.0880	2.7351	4.7273	4.8715	3.0979	1.8555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.962	C1	C2	Cl5	117.741
C2	C1	H6	119.975	C2	C1	H7	122.520
C2	C3	C4	126.448	C2	C3	H8	113.504
C3	C2	Cl5	116.297	C3	C4	H9	121.027
C3	C4	H10	122.016	C4	C3	H8	120.048
H6	C1	H7	117.505	H9	C4	H10	116.958

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

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

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