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	hartrees
Energy at 0K	-40.100873
Energy at 298.15K
HF Energy	-39.491321
Nuclear repulsion energy	79.188070

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'	3308	3141	13.34	21.91	0.61	0.76
2	A'	3307	3140	1.12	78.57	0.74	0.85
3	A'	3215	3052	8.72	152.71	0.24	0.39
4	A'	3204	3041	2.28	64.82	0.21	0.35
5	A'	3197	3035	2.48	25.12	0.34	0.51
6	A'	1709	1622	4.97	114.37	0.29	0.45
7	A'	1641	1558	27.99	2.18	0.33	0.49
8	A'	1472	1398	0.63	41.09	0.45	0.63
9	A'	1418	1347	3.27	1.70	0.47	0.64
10	A'	1326	1259	0.32	18.95	0.28	0.44
11	A'	1272	1207	51.89	14.26	0.58	0.74
12	A'	1026	974	7.76	2.62	0.69	0.82
13	A'	918	871	6.56	0.21	0.42	0.59
14	A'	653	620	20.61	8.31	0.19	0.32
15	A'	521	495	0.49	6.22	0.59	0.75
16	A'	382	362	1.36	4.90	0.75	0.86
17	A'	245	232	0.07	3.12	0.71	0.83
18	A"	1021	969	47.98	2.22	0.75	0.86
19	A"	849	806	55.64	6.20	0.75	0.86
20	A"	810	769	67.74	6.62	0.75	0.86
21	A"	744	706	3.06	5.64	0.75	0.86
22	A"	667	633	0.93	1.58	0.75	0.86
23	A"	418	397	9.52	1.29	0.75	0.86
24	A"	156	148	0.29	1.21	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.296	1.921
C2	0.000	0.581
C3	1.389	0.066
C4	1.755	-1.256
Cl5	-1.310	-0.592
H6	0.523	2.648
H7	-1.326	2.288
H8	2.159	0.847
H9	2.816	-1.531
H10	1.015	-2.061

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3727	2.5068	3.7820	2.7102	1.0946	1.0931	2.6802	4.6476	4.1926
C2	1.3727		1.4819	2.5407	1.7586	2.1318	2.1617	2.1757	3.5196	2.8302
C3	2.5068	1.4819		1.3716	2.7788	2.7234	3.5088	1.0970	2.1408	2.1594
C4	3.7820	2.5407	1.3716		3.1365	4.0936	4.6962	2.1418	1.0956	1.0931
Cl5	2.7102	1.7586	2.7788	3.1365		3.7223	2.8803	3.7564	4.2315	2.7507
H6	1.0946	2.1318	2.7234	4.0936	3.7223		1.8832	2.4331	4.7661	4.7342
H7	1.0931	2.1617	3.5088	4.6962	2.8803	1.8832		3.7713	5.6336	4.9393
H8	2.6802	2.1757	1.0970	2.1418	3.7564	2.4331	3.7713		2.4669	3.1251
H9	4.6476	3.5196	2.1408	1.0956	4.2315	4.7661	5.6336	2.4669		1.8769
H10	4.1926	2.8302	2.1594	1.0931	2.7507	4.7342	4.9393	3.1251	1.8769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.801	C1	C2	Cl5	119.372
C2	C1	H6	119.110	C2	C1	H7	122.078
C2	C3	C4	125.802	C2	C3	H8	114.234
C3	C2	Cl5	117.827	C3	C4	H9	119.975
C3	C4	H10	121.950	C4	C3	H8	119.963
H6	C1	H7	118.813	H9	C4	H10	118.075

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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