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	hartrees
Energy at 0K	-612.450131
Energy at 298.15K
HF Energy	-612.450131
Nuclear repulsion energy	193.712658

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'	3225	3170	1.18	65.79	0.71	0.83
2	A'	3216	3161	5.48	64.22	0.66	0.80
3	A'	3127	3074	3.58	116.53	0.12	0.21
4	A'	3121	3068	3.35	116.15	0.18	0.31
5	A'	3102	3049	3.42	45.49	0.51	0.67
6	A'	1660	1632	8.24	190.78	0.29	0.45
7	A'	1623	1595	29.45	3.74	0.37	0.54
8	A'	1476	1451	1.31	59.59	0.41	0.58
9	A'	1433	1409	5.99	4.48	0.37	0.54
10	A'	1341	1318	0.75	28.15	0.35	0.52
11	A'	1218	1198	54.65	11.96	0.34	0.51
12	A'	1055	1037	12.66	4.70	0.69	0.82
13	A'	889	874	11.54	0.99	0.59	0.74
14	A'	582	572	21.99	18.51	0.17	0.28
15	A'	491	483	15.52	6.43	0.56	0.72
16	A'	379	373	0.96	4.81	0.75	0.85
17	A'	251	246	0.43	3.73	0.69	0.82
18	A"	987	971	26.23	0.97	0.75	0.86
19	A"	935	919	54.11	2.27	0.75	0.86
20	A"	888	873	65.50	2.83	0.75	0.86
21	A"	741	728	0.67	19.98	0.75	0.86
22	A"	643	632	0.84	2.13	0.75	0.86
23	A"	397	390	9.24	5.09	0.75	0.86
24	A"	149	146	0.56	3.47	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.456	1.886
C2	0.000	0.627
C3	1.390	0.201
C4	1.841	-1.065
Cl5	-1.268	-0.740
H6	0.255	2.713
H7	-1.516	2.121
H8	2.098	1.034
H9	2.908	-1.279
H10	1.155	-1.910

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3394	2.4996	3.7397	2.7484	1.0902	1.0856	2.6921	4.6190	4.1236
C2	1.3394		1.4540	2.5002	1.8639	2.1018	2.1283	2.1372	3.4769	2.7872
C3	2.4996	1.4540		1.3441	2.8197	2.7567	3.4829	1.0931	2.1201	2.1240
C4	3.7397	2.5002	1.3441		3.1255	4.0977	4.6278	2.1153	1.0884	1.0879
Cl5	2.7484	1.8639	2.8197	3.1255		3.7733	2.8710	3.8046	4.2104	2.6906
H6	1.0902	2.1018	2.7567	4.0977	3.7733		1.8669	2.4931	4.7936	4.7097
H7	1.0856	2.1283	3.4829	4.6278	2.8710	1.8669		3.7735	5.5794	4.8351
H8	2.6921	2.1372	1.0931	2.1153	3.8046	2.4931	3.7735		2.4514	3.0914
H9	4.6190	3.4769	2.1201	1.0884	4.2104	4.7936	5.5794	2.4514		1.8627
H10	4.1236	2.7872	2.1240	1.0879	2.6906	4.7097	4.8351	3.0914	1.8627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	126.918	C1	C2	Cl5	117.243
C2	C1	H6	119.427	C2	C1	H7	122.377
C2	C3	C4	126.597	C2	C3	H8	113.321
C3	C2	Cl5	115.839	C3	C4	H9	120.927
C3	C4	H10	121.349	C4	C3	H8	120.082
H6	C1	H7	118.196	H9	C4	H10	117.724

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

using model chemistry: B97D3/3-21G

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	-0.361
2	C	-0.238
3	C	-0.174
4	C	-0.380
5	Cl	0.049
6	H	0.219
7	H	0.232
8	H	0.218
9	H	0.207
10	H	0.230

	x	y	z	Total
	1.642	1.393	0.000	2.153
CHELPG
AIM
ESP

	x	y	z
x	9.024	-1.409	0.000
y	-1.409	11.006	0.000
z	0.000	0.000	2.115

<r²>	157.579
(<r²>)^1/2	12.553

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

using model chemistry: B97D3/3-21G

States and conformations

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