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	hartrees
Energy at 0K	-612.549050
Energy at 298.15K
HF Energy	-612.549050
Nuclear repulsion energy	194.750104

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'	3190	3170	2.24	67.22	0.71	0.83
2	A'	3179	3158	6.66	67.16	0.65	0.79
3	A'	3097	3077	2.62	124.43	0.11	0.20
4	A'	3095	3075	2.31	95.06	0.17	0.29
5	A'	3074	3054	4.22	42.26	0.51	0.67
6	A'	1634	1624	2.87	134.74	0.28	0.44
7	A'	1597	1587	32.59	21.70	0.28	0.44
8	A'	1466	1457	1.48	67.83	0.40	0.57
9	A'	1422	1412	4.13	6.89	0.34	0.51
10	A'	1333	1324	0.34	30.94	0.37	0.54
11	A'	1207	1199	42.88	13.18	0.39	0.56
12	A'	1052	1045	9.97	4.24	0.65	0.79
13	A'	872	866	13.34	0.90	0.47	0.64
14	A'	588	584	22.51	17.16	0.15	0.26
15	A'	508	505	8.65	4.62	0.73	0.84
16	A'	386	383	0.90	4.25	0.75	0.86
17	A'	244	243	0.23	2.96	0.68	0.81
18	A"	983	977	22.53	0.82	0.75	0.86
19	A"	924	918	44.83	1.72	0.75	0.86
20	A"	879	873	58.78	1.99	0.75	0.86
21	A"	739	734	0.68	19.77	0.75	0.86
22	A"	645	640	0.44	2.57	0.75	0.86
23	A"	402	399	7.74	6.05	0.75	0.86
24	A"	149	148	0.36	3.46	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.361	1.899
C2	0.000	0.600
C3	1.388	0.118
C4	1.794	-1.167
Cl5	-1.293	-0.653
H6	0.407	2.675
H7	-1.403	2.215
H8	2.128	0.925
H9	2.854	-1.422
H10	1.081	-1.992

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3478	2.4960	3.7469	2.7168	1.0924	1.0886	2.6731	4.6222	4.1495
C2	1.3478		1.4692	2.5177	1.8009	2.1148	2.1387	2.1530	3.4979	2.8087
C3	2.4960	1.4692		1.3471	2.7897	2.7392	3.4905	1.0955	2.1263	2.1323
C4	3.7469	2.5177	1.3471		3.1294	4.0847	4.6530	2.1183	1.0910	1.0908
Cl5	2.7168	1.8009	2.7897	3.1294		3.7377	2.8697	3.7680	4.2184	2.7258
H6	1.0924	2.1148	2.7392	4.0847	3.7377		1.8676	2.4550	4.7724	4.7161
H7	1.0886	2.1387	3.4905	4.6530	2.8697	1.8676		3.7592	5.5988	4.8852
H8	2.6731	2.1530	1.0955	2.1183	3.7680	2.4550	3.7592		2.4564	3.0996
H9	4.6222	3.4979	2.1263	1.0910	4.2184	4.7724	5.5988	2.4564		1.8632
H10	4.1495	2.8087	2.1323	1.0908	2.7258	4.7161	4.8852	3.0996	1.8632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.707	C1	C2	Cl5	118.558
C2	C1	H6	119.778	C2	C1	H7	122.402
C2	C3	C4	126.707	C2	C3	H8	113.368
C3	C2	Cl5	116.735	C3	C4	H9	121.054
C3	C4	H10	121.651	C4	C3	H8	119.925
H6	C1	H7	117.819	H9	C4	H10	117.295

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

using model chemistry: BLYP/3-21G*

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	-0.336
2	C	-0.135
3	C	-0.154
4	C	-0.339
5	Cl	0.002
6	H	0.192
7	H	0.203
8	H	0.185
9	H	0.181
10	H	0.200

	x	y	z	Total
	1.335	1.012	0.000	1.676
CHELPG
AIM
ESP

	x	y	z
x	8.957	-1.400	0.000
y	-1.400	11.186	0.000
z	0.000	0.000	2.411

<r²>	156.593
(<r²>)^1/2	12.514

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

using model chemistry: BLYP/3-21G*

States and conformations

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