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	hartrees
Energy at 0K	-615.340060
Energy at 298.15K
HF Energy	-615.079934
Nuclear repulsion energy	197.040631

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'	3281	3281	3.41	67.45	0.74	0.85
2	A'	3274	3274	6.79	74.99	0.68	0.81
3	A'	3187	3187	5.86	201.38	0.16	0.28
4	A'	3182	3182	2.38	56.83	0.21	0.35
5	A'	3173	3173	4.06	24.40	0.70	0.82
6	A'	1707	1707	4.79	208.30	0.26	0.42
7	A'	1650	1650	33.95	10.53	0.27	0.43
8	A'	1477	1477	0.70	53.67	0.42	0.60
9	A'	1426	1426	5.34	4.34	0.42	0.59
10	A'	1337	1337	0.05	31.96	0.31	0.48
11	A'	1256	1256	52.34	12.75	0.41	0.58
12	A'	1056	1056	7.18	5.15	0.55	0.71
13	A'	916	916	10.27	0.69	0.57	0.72
14	A'	638	638	24.83	12.44	0.15	0.26
15	A'	532	532	1.90	5.77	0.61	0.76
16	A'	396	396	1.04	4.06	0.75	0.86
17	A'	250	250	0.15	2.58	0.72	0.84
18	A"	1006	1006	25.72	0.93	0.75	0.86
19	A"	934	934	44.11	2.12	0.75	0.86
20	A"	886	886	51.28	2.33	0.75	0.86
21	A"	759	759	0.72	9.56	0.75	0.86
22	A"	667	667	0.03	1.34	0.75	0.86
23	A"	415	415	10.27	1.92	0.75	0.86
24	A"	145	145	0.40	1.84	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.315	1.882
C2	0.000	0.583
C3	1.372	0.081
C4	1.758	-1.199
Cl5	-1.294	-0.607
H6	0.473	2.625
H7	-1.340	2.227
H8	2.123	0.866
H9	2.809	-1.456
H10	1.048	-2.016

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3370	2.4677	3.7134	2.6746	1.0831	1.0808	2.6420	4.5722	4.1289
C2	1.3370		1.4605	2.5027	1.7579	2.0963	2.1211	2.1422	3.4710	2.8014
C3	2.4677	1.4605		1.3368	2.7530	2.6980	3.4578	1.0867	2.1045	2.1213
C4	3.7134	2.5027	1.3368		3.1086	4.0339	4.6185	2.0967	1.0825	1.0820
Cl5	2.6746	1.7579	2.7530	3.1086		3.6835	2.8348	3.7213	4.1901	2.7327
H6	1.0831	2.0963	2.6980	4.0339	3.6835		1.8554	2.4122	4.7024	4.6758
H7	1.0808	2.1211	3.4578	4.6185	2.8348	1.8554		3.7209	5.5478	4.8682
H8	2.6420	2.1422	1.0867	2.0967	3.7213	2.4122	3.7209		2.4209	3.0754
H9	4.5722	3.4710	2.1045	1.0825	4.1901	4.7024	5.5478	2.4209		1.8481
H10	4.1289	2.8014	2.1213	1.0820	2.7327	4.6758	4.8682	3.0754	1.8481

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.733	C1	C2	Cl5	118.955
C2	C1	H6	119.665	C2	C1	H7	122.273
C2	C3	C4	126.877	C2	C3	H8	113.678
C3	C2	Cl5	117.312	C3	C4	H9	120.528
C3	C4	H10	122.212	C4	C3	H8	119.445
H6	C1	H7	118.062	H9	C4	H10	117.260

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

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*

States and conformations

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