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	hartrees
Energy at 0K	-40.445057
Energy at 298.15K
HF Energy	-40.445057
Nuclear repulsion energy	78.655726

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'	3298	3298	11.40	55.82	0.75	0.86
2	A'	3293	3293	21.62	78.14	0.62	0.76
3	A'	3200	3200	17.22	147.52	0.29	0.45
4	A'	3192	3192	8.30	64.01	0.29	0.44
5	A'	3182	3182	12.44	21.82	0.40	0.57
6	A'	1745	1745	10.33	468.10	0.28	0.44
7	A'	1672	1672	44.38	3.13	0.43	0.60
8	A'	1478	1478	0.69	82.34	0.43	0.60
9	A'	1435	1435	9.91	1.71	0.52	0.68
10	A'	1350	1350	1.40	40.77	0.30	0.46
11	A'	1258	1258	61.91	19.04	0.39	0.56
12	A'	1049	1049	14.07	4.60	0.72	0.84
13	A'	913	913	8.69	3.02	0.26	0.42
14	A'	605	605	28.94	20.75	0.18	0.30
15	A'	515	515	4.04	9.96	0.74	0.85
16	A'	384	384	0.99	7.58	0.75	0.86
17	A'	237	237	0.19	5.19	0.69	0.82
18	A"	1068	1068	17.13	16.27	0.75	0.86
19	A"	1020	1020	127.67	7.60	0.75	0.86
20	A"	987	987	70.15	16.99	0.75	0.86
21	A"	783	783	0.19	8.91	0.75	0.86
22	A"	678	678	0.07	1.23	0.75	0.86
23	A"	427	427	15.89	2.29	0.75	0.86
24	A"	151	151	0.47	2.05	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.372	1.917
C2	0.000	0.607
C3	1.407	0.132
C4	1.821	-1.167
Cl5	-1.309	-0.671
H6	0.396	2.694
H7	-1.417	2.227
H8	2.140	0.944
H9	2.887	-1.405
H10	1.118	-2.001

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3618	2.5202	3.7847	2.7525	1.0923	1.0897	2.6945	4.6540	4.1919
C2	1.3618		1.4850	2.5427	1.8297	2.1237	2.1517	2.1667	3.5192	2.8377
C3	2.5202	1.4850		1.3635	2.8324	2.7538	3.5159	1.0941	2.1339	2.1525
C4	3.7847	2.5427	1.3635		3.1698	4.1153	4.6907	2.1348	1.0921	1.0910
Cl5	2.7525	1.8297	2.8324	3.1698		3.7721	2.8994	3.8089	4.2603	2.7678
H6	1.0923	2.1237	2.7538	4.1153	3.7721		1.8724	2.4708	4.7962	4.7498
H7	1.0897	2.1517	3.5159	4.6907	2.8994	1.8724		3.7817	5.6315	4.9293
H8	2.6945	2.1667	1.0941	2.1348	3.8089	2.4708	3.7817		2.4645	3.1172
H9	4.6540	3.5192	2.1339	1.0921	4.2603	4.7962	5.6315	2.4645		1.8670
H10	4.1919	2.8377	2.1525	1.0910	2.7678	4.7498	4.9293	3.1172	1.8670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.523	C1	C2	Cl5	118.450
C2	C1	H6	119.446	C2	C1	H7	122.348
C2	C3	C4	126.361	C2	C3	H8	113.440
C3	C2	Cl5	117.027	C3	C4	H9	120.278
C3	C4	H10	122.158	C4	C3	H8	120.199
H6	C1	H7	118.206	H9	C4	H10	117.564

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

using model chemistry: wB97X-D/CEP-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	-0.652
2	C	0.071
3	C	0.026
4	C	-0.645
5	Cl	0.027
6	H	0.220
7	H	0.232
8	H	0.304
9	H	0.179
10	H	0.239

	x	y	z	Total
	1.717	1.284	0.000	2.144
CHELPG
AIM
ESP

	x	y	z
x	8.714	-1.680	0.000
y	-1.680	12.486	0.000
z	0.000	0.000	2.853

<r²>	115.938
(<r²>)^1/2	10.767

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

using model chemistry: wB97X-D/CEP-31G

States and conformations

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