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	hartrees
Energy at 0K	-615.437362
Energy at 298.15K
HF Energy	-615.109902
Nuclear repulsion energy	198.100724

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'	3278	3278	1.10	62.73	0.74	0.85
2	A'	3269	3269	3.00	65.04	0.64	0.78
3	A'	3181	3181	3.81	223.42	0.11	0.20
4	A'	3178	3178	0.63	42.18	0.17	0.29
5	A'	3169	3169	2.38	25.45	0.68	0.81
6	A'	1694	1694	4.68	283.81	0.21	0.35
7	A'	1638	1638	41.08	16.58	0.26	0.41
8	A'	1465	1465	1.01	61.34	0.37	0.54
9	A'	1415	1415	5.23	5.43	0.42	0.59
10	A'	1327	1327	0.07	41.52	0.24	0.39
11	A'	1250	1250	45.05	11.35	0.48	0.65
12	A'	1045	1045	4.13	4.60	0.50	0.67
13	A'	912	912	9.80	0.80	0.74	0.85
14	A'	644	644	20.58	14.61	0.05	0.10
15	A'	531	531	1.55	6.94	0.45	0.63
16	A'	393	393	1.57	2.93	0.75	0.86
17	A'	249	249	0.11	2.38	0.64	0.78
18	A"	1018	1018	16.43	0.67	0.75	0.86
19	A"	961	961	38.25	6.44	0.75	0.86
20	A"	914	914	40.97	6.74	0.75	0.86
21	A"	770	770	1.19	0.42	0.75	0.86
22	A"	677	677	0.01	0.08	0.75	0.86
23	A"	426	426	9.58	0.23	0.75	0.86
24	A"	156	156	0.38	0.27	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.303	1.878
C2	0.000	0.579
C3	1.364	0.072
C4	1.736	-1.208
Cl5	-1.287	-0.596
H6	0.494	2.607
H7	-1.321	2.230
H8	2.118	0.850
H9	2.781	-1.475
H10	1.013	-2.009

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3344	2.4580	3.6990	2.6626	1.0798	1.0775	2.6301	4.5560	4.1043
C2	1.3344		1.4555	2.4913	1.7420	2.0880	2.1147	2.1355	3.4576	2.7793
C3	2.4580	1.4555		1.3331	2.7338	2.6807	3.4451	1.0833	2.0980	2.1109
C4	3.6990	2.4913	1.3331		3.0839	4.0127	4.6007	2.0935	1.0790	1.0791
Cl5	2.6626	1.7420	2.7338	3.0839		3.6648	2.8260	3.6991	4.1620	2.6994
H6	1.0798	2.0880	2.6807	4.0127	3.6648		1.8538	2.3930	4.6798	4.6459
H7	1.0775	2.1147	3.4451	4.6007	2.8260	1.8538		3.7058	5.5280	4.8395
H8	2.6301	2.1355	1.0833	2.0935	3.6991	2.3930	3.7058		2.4181	3.0656
H9	4.5560	3.4576	2.0980	1.0790	4.1620	4.6798	5.5280	2.4181		1.8473
H10	4.1043	2.7793	2.1109	1.0791	2.6994	4.6459	4.8395	3.0656	1.8473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.478	C1	C2	Cl5	119.287
C2	C1	H6	119.363	C2	C1	H7	122.155
C2	C3	C4	126.555	C2	C3	H8	113.718
C3	C2	Cl5	117.235	C3	C4	H9	120.508
C3	C4	H10	121.759	C4	C3	H8	119.727
H6	C1	H7	118.483	H9	C4	H10	117.733

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

using model chemistry: B2PLYP=FULLultrafine/6-311+G(3df,2p)

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=FULLultrafine/6-311+G(3df,2p)

States and conformations

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