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	hartrees
Energy at 0K	-615.100548
Energy at 298.15K
HF Energy	-614.960963
Nuclear repulsion energy	193.740638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3305	3305	2.38	67.97	0.72	0.84
2	A'	3296	3296	7.89	67.13	0.67	0.81
3	A'	3205	3205	4.27	138.59	0.12	0.21
4	A'	3199	3199	3.26	103.70	0.16	0.28
5	A'	3177	3177	5.90	43.41	0.49	0.66
6	A'	1723	1723	7.56	184.34	0.29	0.45
7	A'	1665	1665	27.20	3.49	0.44	0.61
8	A'	1512	1512	0.71	60.60	0.41	0.58
9	A'	1461	1461	5.20	5.30	0.43	0.60
10	A'	1370	1370	0.96	27.74	0.34	0.51
11	A'	1263	1263	52.30	12.07	0.35	0.51
12	A'	1077	1077	10.71	4.80	0.69	0.81
13	A'	920	920	8.45	0.87	0.45	0.62
14	A'	600	600	24.07	17.68	0.16	0.27
15	A'	518	518	8.81	6.64	0.68	0.81
16	A'	388	388	1.13	4.57	0.75	0.85
17	A'	246	246	0.28	3.37	0.69	0.82
18	A"	1025	1025	25.48	1.56	0.75	0.86
19	A"	981	981	52.29	2.03	0.75	0.86
20	A"	946	946	58.08	2.56	0.75	0.86
21	A"	767	767	0.42	20.51	0.75	0.86
22	A"	674	674	0.36	2.14	0.75	0.86
23	A"	417	417	6.83	4.84	0.75	0.86
24	A"	143	143	0.29	3.48	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.409	1.893
C2	0.000	0.615
C3	1.390	0.166
C4	1.835	-1.103
Cl5	-1.291	-0.706
H6	0.327	2.691
H7	-1.454	2.171
H8	2.106	0.987
H9	2.898	-1.319
H10	1.161	-1.952

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3418	2.4933	3.7433	2.7440	1.0857	1.0815	2.6729	4.6093	4.1522
C2	1.3418		1.4607	2.5140	1.8463	2.1024	2.1299	2.1388	3.4835	2.8164
C3	2.4933	1.4607		1.3454	2.8190	2.7401	3.4797	1.0892	2.1160	2.1301
C4	3.7433	2.5140	1.3454		3.1512	4.0838	4.6413	2.1079	1.0839	1.0837
Cl5	2.7440	1.8463	2.8190	3.1512		3.7624	2.8816	3.7951	4.2329	2.7497
H6	1.0857	2.1024	2.7401	4.0838	3.7624		1.8548	2.4641	4.7637	4.7173
H7	1.0815	2.1299	3.4797	4.6413	2.8816	1.8548		3.7517	5.5781	4.8818
H8	2.6729	2.1388	1.0892	2.1079	3.7951	2.4641	3.7517		2.4379	3.0869
H9	4.6093	3.4835	2.1160	1.0839	4.2329	4.7637	5.5781	2.4379		1.8486
H10	4.1522	2.8164	2.1301	1.0837	2.7497	4.7173	4.8818	3.0869	1.8486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.610	C1	C2	Cl5	117.921
C2	C1	H6	119.638	C2	C1	H7	122.659
C2	C3	C4	127.200	C2	C3	H8	113.219
C3	C2	Cl5	116.469	C3	C4	H9	120.784
C3	C4	H10	122.173	C4	C3	H8	119.581
H6	C1	H7	117.703	H9	C4	H10	117.043

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G

States and conformations

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