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	hartrees
Energy at 0K	-614.562956
Energy at 298.15K
HF Energy	-613.860290
Nuclear repulsion energy	196.120359

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'	3306	3171	1.05	55.03	0.75	0.85
2	A'	3301	3165	2.69	62.83	0.65	0.79
3	A'	3201	3069	4.73	198.03	0.12	0.21
4	A'	3192	3061	0.81	60.73	0.13	0.23
5	A'	3188	3057	1.20	54.96	0.20	0.33
6	A'	1683	1614	4.83	170.64	0.20	0.33
7	A'	1620	1554	33.15	3.63	0.32	0.48
8	A'	1450	1390	1.05	46.79	0.39	0.56
9	A'	1399	1342	4.70	3.07	0.49	0.66
10	A'	1303	1250	0.12	25.92	0.22	0.36
11	A'	1243	1192	43.85	8.06	0.53	0.70
12	A'	1025	983	3.19	3.52	0.56	0.72
13	A'	912	874	7.42	0.47	0.69	0.81
14	A'	645	618	19.25	12.64	0.06	0.11
15	A'	521	500	0.97	5.25	0.45	0.62
16	A'	386	370	1.62	2.44	0.75	0.86
17	A'	248	238	0.06	2.06	0.65	0.79
18	A"	992	952	21.59	0.17	0.75	0.86
19	A"	938	900	32.84	3.70	0.75	0.86
20	A"	891	855	38.77	4.33	0.75	0.86
21	A"	750	719	1.36	0.32	0.75	0.86
22	A"	663	636	0.05	0.05	0.75	0.86
23	A"	411	394	9.77	0.22	0.75	0.86
24	A"	154	147	0.39	0.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.316	1.902
C2	0.000	0.584
C3	1.378	0.081
C4	1.747	-1.222
Cl5	-1.291	-0.606
H6	0.491	2.639
H7	-1.351	2.246
H8	2.144	0.865
H9	2.805	-1.494
H10	1.006	-2.024

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3547	2.4867	3.7435	2.6912	1.0927	1.0907	2.6694	4.6120	4.1422
C2	1.3547		1.4670	2.5131	1.7565	2.1127	2.1413	2.1625	3.4911	2.7955
C3	2.4867	1.4670		1.3543	2.7565	2.7077	3.4831	1.0963	2.1255	2.1374
C4	3.7435	2.5131	1.3543		3.1006	4.0605	4.6501	2.1244	1.0920	1.0919
Cl5	2.6912	1.7565	2.7565	3.1006		3.7026	2.8529	3.7374	4.1915	2.6998
H6	1.0927	2.1127	2.7077	4.0605	3.7026		1.8827	2.4252	4.7372	4.6914
H7	1.0907	2.1413	3.4831	4.6501	2.8529	1.8827		3.7577	5.5908	4.8771
H8	2.6694	2.1625	1.0963	2.1244	3.7374	2.4252	3.7577		2.4501	3.1049
H9	4.6120	3.4911	2.1255	1.0920	4.1915	4.7372	5.5908	2.4501		1.8749
H10	4.1422	2.7955	2.1374	1.0919	2.6998	4.6914	4.8771	3.1049	1.8749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.539	C1	C2	Cl5	119.198
C2	C1	H6	118.972	C2	C1	H7	121.872
C2	C3	C4	125.893	C2	C3	H8	114.275
C3	C2	Cl5	117.263	C3	C4	H9	120.270
C3	C4	H10	121.428	C4	C3	H8	119.832
H6	C1	H7	119.157	H9	C4	H10	118.302

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

using model chemistry: MP2/aug-cc-pVDZ

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: MP2/aug-cc-pVDZ

States and conformations

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