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	hartrees
Energy at 0K	-615.271673
Energy at 298.15K
HF Energy	-615.038029
Nuclear repulsion energy	196.900050

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'	3311	3311	2.02	67.66	0.74	0.85
2	A'	3304	3304	4.51	71.43	0.67	0.80
3	A'	3213	3213	4.57	215.64	0.15	0.26
4	A'	3209	3209	1.23	55.55	0.18	0.30
5	A'	3198	3198	3.74	25.29	0.75	0.86
6	A'	1710	1710	5.69	303.73	0.22	0.35
7	A'	1653	1653	39.37	14.91	0.29	0.44
8	A'	1479	1479	0.59	72.72	0.39	0.56
9	A'	1428	1428	3.60	5.55	0.42	0.59
10	A'	1335	1335	0.09	41.62	0.26	0.41
11	A'	1257	1257	52.67	13.83	0.52	0.69
12	A'	1051	1051	6.71	4.83	0.57	0.72
13	A'	917	917	10.11	0.99	0.74	0.85
14	A'	641	641	24.29	13.61	0.08	0.15
15	A'	530	530	1.58	6.94	0.56	0.72
16	A'	394	394	1.28	4.34	0.75	0.86
17	A'	248	248	0.13	2.93	0.69	0.82
18	A"	1007	1007	25.67	0.35	0.75	0.86
19	A"	941	941	43.28	7.53	0.75	0.86
20	A"	892	892	51.20	7.21	0.75	0.86
21	A"	751	751	1.57	3.69	0.75	0.86
22	A"	663	663	0.10	0.64	0.75	0.86
23	A"	405	405	9.79	0.36	0.75	0.86
24	A"	138	138	0.51	0.38	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.308	1.888
C2	0.000	0.583
C3	1.371	0.077
C4	1.753	-1.209
Cl5	-1.295	-0.604
H6	0.487	2.623
H7	-1.330	2.239
H8	2.125	0.859
H9	2.803	-1.469
H10	1.036	-2.019

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3415	2.4702	3.7203	2.6802	1.0826	1.0803	2.6414	4.5770	4.1321
C2	1.3415		1.4616	2.5065	1.7563	2.0975	2.1240	2.1425	3.4735	2.8005
C3	2.4702	1.4616		1.3411	2.7519	2.6952	3.4599	1.0860	2.1067	2.1224
C4	3.7203	2.5065	1.3411		3.1077	4.0353	4.6250	2.1011	1.0818	1.0817
Cl5	2.6802	1.7563	2.7519	3.1077		3.6860	2.8424	3.7194	4.1887	2.7276
H6	1.0826	2.0975	2.6952	4.0353	3.6860		1.8574	2.4065	4.7014	4.6742
H7	1.0803	2.1240	3.4599	4.6250	2.8424	1.8574		3.7198	5.5522	4.8711
H8	2.6414	2.1425	1.0860	2.1011	3.7194	2.4065	3.7198		2.4246	3.0770
H9	4.5770	3.4735	2.1067	1.0818	4.1887	4.7014	5.5522	2.4246		1.8507
H10	4.1321	2.8005	2.1224	1.0817	2.7276	4.6742	4.8711	3.0770	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.528	C1	C2	Cl5	119.206
C2	C1	H6	119.445	C2	C1	H7	122.203
C2	C3	C4	126.788	C2	C3	H8	113.665
C3	C2	Cl5	117.266	C3	C4	H9	120.428
C3	C4	H10	121.966	C4	C3	H8	119.547
H6	C1	H7	118.351	H9	C4	H10	117.606

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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/6-31+G**

States and conformations

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