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	hartrees
Energy at 0K	-615.260141
Energy at 298.15K
HF Energy	-615.260141
Nuclear repulsion energy	197.154202

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'	3184	3184	1.32	71.55	0.73	0.85
2	A'	3171	3171	3.34	72.87	0.61	0.76
3	A'	3087	3087	1.83	161.65	0.12	0.21
4	A'	3084	3084	1.47	118.47	0.11	0.20
5	A'	3070	3070	4.09	39.84	0.62	0.77
6	A'	1639	1639	3.83	295.13	0.22	0.36
7	A'	1589	1589	44.65	24.89	0.25	0.39
8	A'	1402	1402	1.36	54.86	0.38	0.55
9	A'	1358	1358	6.88	4.31	0.41	0.58
10	A'	1274	1274	0.06	38.22	0.26	0.41
11	A'	1200	1200	48.53	8.08	0.52	0.68
12	A'	1001	1001	4.86	4.01	0.53	0.69
13	A'	879	879	9.53	0.71	0.42	0.59
14	A'	625	625	23.11	16.75	0.05	0.10
15	A'	512	512	1.56	7.39	0.44	0.61
16	A'	379	379	1.42	3.40	0.75	0.85
17	A'	238	238	0.10	2.66	0.62	0.76
18	A"	972	972	16.26	0.43	0.75	0.86
19	A"	912	912	36.61	5.64	0.75	0.86
20	A"	859	859	41.42	5.83	0.75	0.86
21	A"	739	739	1.12	0.36	0.75	0.86
22	A"	645	645	0.07	0.06	0.75	0.86
23	A"	413	413	9.60	0.27	0.75	0.86
24	A"	157	157	0.38	0.29	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.314	1.887
C2	0.000	0.581
C3	1.366	0.077
C4	1.748	-1.208
Cl5	-1.288	-0.604
H6	0.485	2.629
H7	-1.343	2.238
H8	2.122	0.868
H9	2.804	-1.476
H10	1.021	-2.020

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3432	2.4695	3.7193	2.6747	1.0901	1.0874	2.6408	4.5859	4.1291
C2	1.3432		1.4559	2.5016	1.7501	2.1045	2.1327	2.1414	3.4776	2.7945
C3	2.4695	1.4559		1.3407	2.7395	2.6999	3.4653	1.0942	2.1164	2.1251
C4	3.7193	2.5016	1.3407		3.0956	4.0398	4.6294	2.1091	1.0891	1.0898
Cl5	2.6747	1.7501	2.7395	3.0956		3.6870	2.8423	3.7139	4.1836	2.7087
H6	1.0901	2.1045	2.6999	4.0398	3.6870		1.8694	2.4049	4.7146	4.6799
H7	1.0874	2.1327	3.4653	4.6294	2.8423	1.8694		3.7264	5.5668	4.8703
H8	2.6408	2.1414	1.0942	2.1091	3.7139	2.4049	3.7264		2.4405	3.0904
H9	4.5859	3.4776	2.1164	1.0891	4.1836	4.7146	5.5668	2.4405		1.8640
H10	4.1291	2.7945	2.1251	1.0898	2.7087	4.6799	4.8703	3.0904	1.8640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.777	C1	C2	Cl5	119.110
C2	C1	H6	119.372	C2	C1	H7	122.324
C2	C3	C4	126.839	C2	C3	H8	113.464
C3	C2	Cl5	117.113	C3	C4	H9	120.796
C3	C4	H10	121.585	C4	C3	H8	119.697
H6	C1	H7	118.304	H9	C4	H10	117.618

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

using model chemistry: PBEPBEultrafine/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	-0.544
2	C	0.671
3	C	0.005
4	C	-0.487
5	Cl	-0.243
6	H	0.116
7	H	0.127
8	H	0.094
9	H	0.123
10	H	0.137

	x	y	z	Total
	1.160	0.849	0.000	1.437
CHELPG
AIM
ESP

	x	y	z
x	11.182	-1.667	0.000
y	-1.667	13.493	0.000
z	0.000	0.000	6.621

<r²>	153.832
(<r²>)^1/2	12.403

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

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

States and conformations

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