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	hartrees
Energy at 0K	-615.567378
Energy at 298.15K
HF Energy	-615.567378
Nuclear repulsion energy	197.510431

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'	3305	3146	1.24	72.91	0.74	0.85
2	A'	3293	3134	3.58	72.64	0.64	0.78
3	A'	3203	3049	5.16	261.30	0.16	0.27
4	A'	3201	3047	0.06	3.80	0.69	0.81
5	A'	3191	3038	2.91	26.21	0.59	0.75
6	A'	1728	1645	5.45	372.71	0.23	0.37
7	A'	1669	1589	44.61	18.96	0.28	0.44
8	A'	1462	1391	1.01	67.13	0.40	0.57
9	A'	1416	1348	6.62	4.33	0.43	0.60
10	A'	1324	1260	0.07	39.92	0.28	0.43
11	A'	1255	1194	56.81	12.87	0.53	0.70
12	A'	1042	992	8.16	4.75	0.56	0.72
13	A'	915	871	9.52	0.81	0.75	0.86
14	A'	651	620	25.57	13.25	0.08	0.15
15	A'	531	506	1.14	7.47	0.52	0.68
16	A'	394	375	1.32	4.57	0.75	0.86
17	A'	247	235	0.16	2.98	0.69	0.82
18	A"	1012	964	20.56	0.98	0.75	0.86
19	A"	962	916	51.45	7.65	0.75	0.86
20	A"	913	869	56.58	7.33	0.75	0.86
21	A"	765	728	1.14	3.85	0.75	0.86
22	A"	672	640	0.00	0.41	0.75	0.86
23	A"	423	402	11.04	0.39	0.75	0.86
24	A"	151	144	0.53	0.47	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.304	1.884
C2	0.000	0.581
C3	1.367	0.071
C4	1.743	-1.211
Cl5	-1.290	-0.598
H6	0.495	2.617
H7	-1.327	2.237
H8	2.122	0.854
H9	2.793	-1.476
H10	1.020	-2.019

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3379	2.4647	3.7101	2.6703	1.0843	1.0819	2.6352	4.5695	4.1213
C2	1.3379		1.4584	2.4994	1.7475	2.0956	2.1217	2.1393	3.4688	2.7929
C3	2.4647	1.4584		1.3364	2.7398	2.6908	3.4556	1.0876	2.1048	2.1192
C4	3.7101	2.4994	1.3364		3.0942	4.0264	4.6158	2.0996	1.0836	1.0841
Cl5	2.6703	1.7475	2.7398	3.0942		3.6772	2.8346	3.7081	4.1769	2.7125
H6	1.0843	2.0956	2.6908	4.0264	3.6772		1.8608	2.3991	4.6944	4.6660
H7	1.0819	2.1217	3.4556	4.6158	2.8346	1.8608		3.7152	5.5459	4.8599
H8	2.6352	2.1393	1.0876	2.0996	3.7081	2.3991	3.7152		2.4249	3.0773
H9	4.5695	3.4688	2.1048	1.0836	4.1769	4.6944	5.5459	2.4249		1.8546
H10	4.1213	2.7929	2.1192	1.0841	2.7125	4.6660	4.8599	3.0773	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.573	C1	C2	Cl5	119.281
C2	C1	H6	119.432	C2	C1	H7	122.165
C2	C3	C4	126.785	C2	C3	H8	113.534
C3	C2	Cl5	117.146	C3	C4	H9	120.501
C3	C4	H10	121.860	C4	C3	H8	119.681
H6	C1	H7	118.403	H9	C4	H10	117.639

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.546
2	C	0.156
3	C	-0.181
4	C	-0.467
5	Cl	0.176
6	H	0.170
7	H	0.183
8	H	0.165
9	H	0.166
10	H	0.178

	x	y	z	Total
	1.281	0.931	0.000	1.584
CHELPG
AIM
ESP

	x	y	z
x	9.595	-1.654	0.000
y	-1.654	12.741	0.000
z	0.000	0.000	5.396

<r²>	153.254
(<r²>)^1/2	12.380

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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