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	hartrees
Energy at 0K	-613.904835
Energy at 298.15K
HF Energy	-613.904835
Nuclear repulsion energy	198.610369

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'	3395	3085	2.60	61.54	0.74	0.85
2	A'	3389	3079	5.04	64.71	0.69	0.82
3	A'	3314	3011	6.69	168.91	0.17	0.28
4	A'	3304	3002	1.56	32.45	0.21	0.35
5	A'	3296	2994	1.71	41.56	0.27	0.42
6	A'	1850	1681	8.52	502.59	0.21	0.35
7	A'	1784	1621	44.44	12.09	0.41	0.58
8	A'	1575	1431	0.68	81.77	0.36	0.53
9	A'	1523	1383	6.18	7.29	0.47	0.64
10	A'	1430	1299	0.60	61.72	0.25	0.40
11	A'	1340	1218	48.12	12.66	0.47	0.64
12	A'	1127	1024	4.03	6.74	0.46	0.63
13	A'	970	881	12.27	1.27	0.67	0.80
14	A'	679	617	21.61	15.90	0.06	0.12
15	A'	564	513	2.33	8.10	0.47	0.64
16	A'	422	384	2.08	2.78	0.75	0.86
17	A'	262	238	0.28	2.56	0.68	0.81
18	A"	1118	1015	7.01	6.37	0.75	0.86
19	A"	1086	987	62.74	7.78	0.75	0.86
20	A"	1054	958	42.03	11.67	0.75	0.86
21	A"	839	762	1.29	0.95	0.75	0.86
22	A"	741	673	0.00	0.62	0.75	0.86
23	A"	458	416	11.17	0.51	0.75	0.86
24	A"	152	139	0.42	0.43	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.280	1.863
C2	0.000	0.577
C3	1.371	0.053
C4	1.735	-1.213
Cl5	-1.300	-0.578
H6	0.517	2.582
H7	-1.287	2.228
H8	2.124	0.821
H9	2.775	-1.476
H10	1.025	-2.016

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3161	2.4499	3.6773	2.6455	1.0731	1.0709	2.6197	4.5261	4.0926
C2	1.3161		1.4677	2.4929	1.7392	2.0701	2.0931	2.1375	3.4522	2.7883
C3	2.4499	1.4677		1.3173	2.7448	2.6690	3.4343	1.0754	2.0762	2.0976
C4	3.6773	2.4929	1.3173		3.1011	3.9854	4.5795	2.0709	1.0729	1.0717
Cl5	2.6455	1.7392	2.7448	3.1011		3.6447	2.8057	3.6987	4.1734	2.7342
H6	1.0731	2.0701	2.6690	3.9854	3.6447		1.8381	2.3834	4.6441	4.6255
H7	1.0709	2.0931	3.4343	4.5795	2.8057	1.8381		3.6892	5.4974	4.8327
H8	2.6197	2.1375	1.0754	2.0709	3.6987	2.3834	3.6892		2.3881	3.0422
H9	4.5261	3.4522	2.0762	1.0729	4.1734	4.6441	5.4974	2.3881		1.8313
H10	4.0926	2.7883	2.0976	1.0717	2.7342	4.6255	4.8327	3.0422	1.8313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.211	C1	C2	Cl5	119.319
C2	C1	H6	119.753	C2	C1	H7	122.207
C2	C3	C4	126.965	C2	C3	H8	113.491
C3	C2	Cl5	117.469	C3	C4	H9	120.252
C3	C4	H10	122.474	C4	C3	H8	119.544
H6	C1	H7	118.040	H9	C4	H10	117.274

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

using model chemistry: HF/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	-0.443
2	C	0.543
3	C	-0.065
4	C	-0.392
5	Cl	-0.306
6	H	0.131
7	H	0.143
8	H	0.108
9	H	0.132
10	H	0.150

	x	y	z	Total
	1.310	0.982	0.000	1.637
CHELPG
AIM
ESP

	x	y	z
x	9.705	-1.495	0.000
y	-1.495	12.938	0.000
z	0.000	0.000	6.329

<r²>	152.416
(<r²>)^1/2	12.346

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

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

States and conformations

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