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	hartrees
Energy at 0K	-615.316969
Energy at 298.15K
HF Energy	-615.041300
Nuclear repulsion energy	197.706168

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'	3301	3301	1.08	60.47	0.74	0.85
2	A'	3293	3293	3.36	60.81	0.67	0.80
3	A'	3203	3203	3.10	176.31	0.12	0.22
4	A'	3200	3200	0.99	54.91	0.16	0.28
5	A'	3187	3187	3.11	23.97	0.74	0.85
6	A'	1710	1710	4.20	179.63	0.27	0.43
7	A'	1653	1653	27.63	6.49	0.30	0.47
8	A'	1469	1469	0.88	52.06	0.40	0.57
9	A'	1422	1422	6.45	3.30	0.43	0.61
10	A'	1331	1331	0.21	26.49	0.35	0.52
11	A'	1247	1247	45.77	10.43	0.43	0.60
12	A'	1045	1045	5.59	3.95	0.61	0.76
13	A'	915	915	9.28	0.32	0.60	0.75
14	A'	643	643	22.71	12.73	0.10	0.18
15	A'	527	527	1.39	5.46	0.57	0.73
16	A'	389	389	1.90	3.14	0.75	0.86
17	A'	247	247	0.09	2.25	0.68	0.81
18	A"	1028	1028	15.11	0.52	0.75	0.86
19	A"	959	959	27.88	1.30	0.75	0.86
20	A"	913	913	39.98	1.25	0.75	0.86
21	A"	774	774	0.78	9.62	0.75	0.86
22	A"	681	681	0.12	1.46	0.75	0.86
23	A"	423	423	4.36	3.46	0.75	0.86
24	A"	154	154	0.20	1.91	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.317	1.879
C2	0.000	0.582
C3	1.367	0.079
C4	1.747	-1.200
Cl5	-1.286	-0.604
H6	0.472	2.620
H7	-1.340	2.222
H8	2.115	0.865
H9	2.796	-1.463
H10	1.030	-2.009

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3350	2.4650	3.7067	2.6658	1.0821	1.0794	2.6354	4.5672	4.1145
C2	1.3350		1.4565	2.4956	1.7495	2.0913	2.1181	2.1342	3.4642	2.7881
C3	2.4650	1.4565		1.3338	2.7388	2.6937	3.4530	1.0856	2.1023	2.1142
C4	3.7067	2.4956	1.3338		3.0907	4.0265	4.6091	2.0971	1.0813	1.0810
Cl5	2.6658	1.7495	2.7388	3.0907		3.6720	2.8274	3.7048	4.1709	2.7081
H6	1.0821	2.0913	2.6937	4.0265	3.6720		1.8554	2.4041	4.6975	4.6617
H7	1.0794	2.1181	3.4530	4.6091	2.8274	1.8554		3.7128	5.5399	4.8498
H8	2.6354	2.1342	1.0856	2.0971	3.7048	2.4041	3.7128		2.4251	3.0715
H9	4.5672	3.4642	2.1023	1.0813	4.1709	4.6975	5.5399	2.4251		1.8483
H10	4.1145	2.7881	2.1142	1.0810	2.7081	4.6617	4.8498	3.0715	1.8483

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.958	C1	C2	Cl5	118.978
C2	C1	H6	119.448	C2	C1	H7	122.278
C2	C3	C4	126.803	C2	C3	H8	113.381
C3	C2	Cl5	117.064	C3	C4	H9	120.663
C3	C4	H10	121.864	C4	C3	H8	119.816
H6	C1	H7	118.274	H9	C4	H10	117.473

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

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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