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	hartrees
Energy at 0K	-615.680107
Energy at 298.15K
HF Energy	-615.680107
Nuclear repulsion energy	197.613137

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'	3247	3140	1.34	67.29	0.74	0.85
2	A'	3237	3130	3.54	66.93	0.65	0.78
3	A'	3154	3050	3.75	254.83	0.11	0.20
4	A'	3153	3049	0.40	8.42	0.71	0.83
5	A'	3139	3035	3.45	31.01	0.70	0.83
6	A'	1693	1637	4.80	326.44	0.22	0.36
7	A'	1642	1588	44.27	24.40	0.26	0.41
8	A'	1458	1410	1.07	66.21	0.37	0.54
9	A'	1411	1365	5.45	6.10	0.40	0.57
10	A'	1326	1282	0.06	45.34	0.25	0.40
11	A'	1235	1194	46.57	11.57	0.47	0.64
12	A'	1043	1009	4.56	4.60	0.51	0.67
13	A'	903	873	10.87	0.98	0.75	0.86
14	A'	630	610	22.85	16.47	0.06	0.10
15	A'	527	510	2.55	6.98	0.50	0.67
16	A'	393	381	1.50	3.15	0.75	0.86
17	A'	246	238	0.14	2.66	0.64	0.78
18	A"	1014	981	13.96	1.00	0.75	0.86
19	A"	963	931	41.29	6.73	0.75	0.86
20	A"	916	886	41.54	7.09	0.75	0.86
21	A"	766	741	1.12	0.41	0.75	0.86
22	A"	672	649	0.02	0.08	0.75	0.86
23	A"	425	411	9.62	0.27	0.75	0.86
24	A"	156	151	0.35	0.30	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.311	1.877
C2	0.000	0.581
C3	1.367	0.077
C4	1.752	-1.197
Cl5	-1.291	-0.604
H6	0.479	2.615
H7	-1.332	2.226
H8	2.116	0.862
H9	2.801	-1.456
H10	1.040	-2.010

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3323	2.4604	3.7018	2.6676	1.0813	1.0788	2.6302	4.5597	4.1144
C2	1.3323		1.4570	2.4963	1.7529	2.0897	2.1159	2.1345	3.4635	2.7918
C3	2.4604	1.4570		1.3312	2.7442	2.6890	3.4494	1.0850	2.0993	2.1125
C4	3.7018	2.4963	1.3312		3.1002	4.0193	4.6068	2.0914	1.0807	1.0805
Cl5	2.6676	1.7529	2.7442	3.1002		3.6741	2.8301	3.7093	4.1799	2.7218
H6	1.0813	2.0897	2.6890	4.0193	3.6741		1.8521	2.3985	4.6869	4.6590
H7	1.0788	2.1159	3.4494	4.6068	2.8301	1.8521		3.7073	5.5346	4.8540
H8	2.6302	2.1345	1.0850	2.0914	3.7093	2.3985	3.7073		2.4174	3.0671
H9	4.5597	3.4635	2.0993	1.0807	4.1799	4.6869	5.5346	2.4174		1.8464
H10	4.1144	2.7918	2.1125	1.0805	2.7218	4.6590	4.8540	3.0671	1.8464

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.733	C1	C2	Cl5	119.063
C2	C1	H6	119.587	C2	C1	H7	122.358
C2	C3	C4	127.039	C2	C3	H8	113.408
C3	C2	Cl5	117.204	C3	C4	H9	120.655
C3	C4	H10	121.969	C4	C3	H8	119.553
H6	C1	H7	118.054	H9	C4	H10	117.376

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.579
2	C	0.630
3	C	-0.042
4	C	-0.510
5	Cl	-0.247
6	H	0.145
7	H	0.159
8	H	0.126
9	H	0.153
10	H	0.165

	x	y	z	Total
	1.213	0.904	0.000	1.513
CHELPG
AIM
ESP

	x	y	z
x	10.720	-1.603	0.000
y	-1.603	13.194	0.000
z	0.000	0.000	6.508

<r²>	153.447
(<r²>)^1/2	12.387

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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