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	hartrees
Energy at 0K	-611.216887
Energy at 298.15K
HF Energy	-610.771343
Nuclear repulsion energy	192.963625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3244	3154	1.62
2	A'	3235	3145	5.95
3	A'	3156	3069	3.37
4	A'	3150	3063	2.75
5	A'	3128	3042	4.28
6	A'	1707	1660	7.44
7	A'	1662	1616	19.82
8	A'	1522	1480	2.03
9	A'	1474	1434	2.85
10	A'	1374	1336	0.99
11	A'	1263	1228	39.11
12	A'	1092	1061	8.17
13	A'	903	878	8.27
14	A'	600	584	14.99
15	A'	513	499	5.81
16	A'	386	375	0.71
17	A'	248	241	0.45
18	A"	1006	978	28.62
19	A"	962	935	49.57
20	A"	951	925	44.97
21	A"	757	736	0.41
22	A"	668	650	0.76
23	A"	405	394	7.89
24	A"	128	124	0.34

Atom	x (Å)	y (Å)
C1	-0.417	1.895
C2	0.000	0.623
C3	1.405	0.178
C4	1.839	-1.094
Cl5	-1.293	-0.719
H6	0.310	2.707
H7	-1.468	2.165
H8	2.123	1.002
H9	2.903	-1.324
H10	1.154	-1.938

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3381	2.5030	3.7443	2.7568	1.0896	1.0858	2.6923	4.6235	4.1422
C2	1.3381		1.4738	2.5160	1.8638	2.1068	2.1290	2.1568	3.4952	2.8092
C3	2.5030	1.4738		1.3439	2.8434	2.7560	3.4932	1.0929	2.1210	2.1311
C4	3.7443	2.5160	1.3439		3.1548	4.0970	4.6429	2.1147	1.0882	1.0876
Cl5	2.7568	1.8638	2.8434	3.1548		3.7824	2.8890	3.8254	4.2394	2.7340
H6	1.0896	2.1068	2.7560	4.0970	3.7824		1.8587	2.4895	4.7928	4.7213
H7	1.0858	2.1290	3.4932	4.6429	2.8890	1.8587		3.7752	5.5924	4.8692
H8	2.6923	2.1568	1.0929	2.1147	3.8254	2.4895	3.7752		2.4526	3.0957
H9	4.6235	3.4952	2.1210	1.0882	4.2394	4.7928	5.5924	2.4526		1.8538
H10	4.1422	2.8092	2.1311	1.0876	2.7340	4.7213	4.8692	3.0957	1.8538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.716	C1	C2	Cl5	117.921
C2	C1	H6	120.062	C2	C1	H7	122.541
C2	C3	C4	126.426	C2	C3	H8	113.518
C3	C2	Cl5	116.363	C3	C4	H9	121.050
C3	C4	H10	122.086	C4	C3	H8	120.057
H6	C1	H7	117.397	H9	C4	H10	116.864

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

using model chemistry: CCD/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: CCD/3-21G

States and conformations

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