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	hartrees
Energy at 0K	-615.424514
Energy at 298.15K
HF Energy	-615.424514
Nuclear repulsion energy	195.334188

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'	3322	3322	1.27	69.18	0.73	0.84
2	A'	3311	3311	5.40	68.95	0.65	0.79
3	A'	3223	3223	2.62	147.16	0.12	0.21
4	A'	3219	3219	3.62	89.98	0.16	0.27
5	A'	3202	3202	3.40	37.12	0.56	0.72
6	A'	1775	1775	8.81	236.60	0.28	0.44
7	A'	1710	1710	24.84	1.77	0.54	0.71
8	A'	1503	1503	1.08	54.58	0.42	0.59
9	A'	1457	1457	9.94	4.95	0.45	0.62
10	A'	1360	1360	0.45	24.69	0.37	0.55
11	A'	1274	1274	52.15	11.32	0.35	0.52
12	A'	1071	1071	11.61	4.73	0.70	0.82
13	A'	928	928	6.84	0.65	0.47	0.64
14	A'	622	622	26.83	17.00	0.16	0.28
15	A'	533	533	3.54	5.81	0.75	0.86
16	A'	392	392	1.22	4.41	0.75	0.86
17	A'	256	256	0.28	3.19	0.70	0.82
18	A"	1053	1053	4.25	4.18	0.75	0.86
19	A"	1020	1020	88.91	0.60	0.75	0.86
20	A"	991	991	56.52	2.68	0.75	0.86
21	A"	784	784	0.35	20.13	0.75	0.86
22	A"	685	685	0.27	2.16	0.75	0.86
23	A"	423	423	8.59	4.85	0.75	0.86
24	A"	146	146	0.38	3.55	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.384	1.885
C2	0.000	0.610
C3	1.384	0.145
C4	1.798	-1.124
Cl5	-1.282	-0.681
H6	0.365	2.670
H7	-1.425	2.177
H8	2.109	0.956
H9	2.855	-1.363
H10	1.103	-1.955

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3320	2.4807	3.7177	2.7189	1.0846	1.0812	2.6609	4.5871	4.1184
C2	1.3320		1.4597	2.4984	1.8194	2.0919	2.1183	2.1374	3.4701	2.7922
C3	2.4807	1.4597		1.3355	2.7909	2.7224	3.4669	1.0879	2.1067	2.1191
C4	3.7177	2.4984	1.3355		3.1121	4.0558	4.6143	2.1034	1.0829	1.0836
Cl5	2.7189	1.8194	2.7909	3.1121		3.7336	2.8618	3.7656	4.1925	2.7039
H6	1.0846	2.0919	2.7224	4.0558	3.7336		1.8566	2.4453	4.7394	4.6834
H7	1.0812	2.1183	3.4669	4.6143	2.8618	1.8566		3.7394	5.5543	4.8443
H8	2.6609	2.1374	1.0879	2.1034	3.7656	2.4453	3.7394		2.4358	3.0802
H9	4.5871	3.4701	2.1067	1.0829	4.1925	4.7394	5.5543	2.4358		1.8491
H10	4.1184	2.7922	2.1191	1.0836	2.7039	4.6834	4.8443	3.0802	1.8491

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.327	C1	C2	Cl5	118.438
C2	C1	H6	119.558	C2	C1	H7	122.422
C2	C3	C4	126.649	C2	C3	H8	113.256
C3	C2	Cl5	116.236	C3	C4	H9	120.820
C3	C4	H10	121.982	C4	C3	H8	120.094
H6	C1	H7	118.020	H9	C4	H10	117.199

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

using model chemistry: M06-2X/6-31G

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	-0.325
2	C	-0.208
3	C	-0.077
4	C	-0.338
5	Cl	0.072
6	H	0.175
7	H	0.185
8	H	0.173
9	H	0.159
10	H	0.183

	x	y	z	Total
	1.619	1.318	0.000	2.087
CHELPG
AIM
ESP

	x	y	z
x	8.585	-1.214	0.000
y	-1.214	11.142	0.000
z	0.000	0.000	2.486

<r²>	155.712
(<r²>)^1/2	12.478

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

using model chemistry: M06-2X/6-31G

States and conformations

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