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	hartrees
Energy at 0K	-39.411647
Energy at 298.15K
HF Energy	-39.411647
Nuclear repulsion energy	79.197036

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'	3466	3125	24.28	31.03	0.75	0.86
2	A'	3465	3124	12.15	119.18	0.68	0.81
3	A'	3379	3046	21.68	173.26	0.30	0.46
4	A'	3362	3031	8.94	71.42	0.28	0.44
5	A'	3356	3025	3.80	41.84	0.28	0.44
6	A'	1861	1677	12.67	543.23	0.28	0.44
7	A'	1783	1607	36.22	5.18	0.49	0.66
8	A'	1595	1437	0.56	87.56	0.43	0.60
9	A'	1542	1390	6.71	6.17	0.52	0.68
10	A'	1455	1311	1.89	53.05	0.30	0.47
11	A'	1346	1213	61.58	13.49	0.45	0.62
12	A'	1138	1026	12.26	6.25	0.70	0.82
13	A'	976	880	9.68	1.56	0.30	0.46
14	A'	635	572	30.49	24.27	0.17	0.28
15	A'	552	498	6.06	11.67	0.75	0.86
16	A'	407	367	1.30	7.86	0.75	0.86
17	A'	258	232	0.23	5.26	0.71	0.83
18	A"	1154	1040	9.85	31.96	0.75	0.86
19	A"	1120	1010	152.06	3.85	0.75	0.86
20	A"	1104	996	32.40	24.38	0.75	0.86
21	A"	841	759	0.20	11.52	0.75	0.86
22	A"	741	668	0.18	3.08	0.75	0.86
23	A"	459	414	16.59	3.95	0.75	0.86
24	A"	158	143	0.58	2.10	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.362	1.903
C2	0.000	0.605
C3	1.402	0.123
C4	1.814	-1.163
Cl5	-1.309	-0.661
H6	0.397	2.670
H7	-1.393	2.214
H8	2.129	0.922
H9	2.868	-1.394
H10	1.127	-1.993

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3472	2.5061	3.7599	2.7327	1.0793	1.0764	2.6776	4.6160	4.1703
C2	1.3472		1.4829	2.5334	1.8210	2.1022	2.1276	2.1527	3.4965	2.8316
C3	2.5061	1.4829		1.3508	2.8225	2.7374	3.4903	1.0800	2.1100	2.1338
C4	3.7599	2.5334	1.3508		3.1632	4.0863	4.6569	2.1091	1.0795	1.0770
Cl5	2.7327	1.8210	2.8225	3.1632		3.7419	2.8755	3.7851	4.2413	2.7762
H6	1.0793	2.1022	2.7374	4.0863	3.7419		1.8472	2.4604	4.7561	4.7189
H7	1.0764	2.1276	3.4903	4.6569	2.8755	1.8472		3.7514	5.5833	4.9031
H8	2.6776	2.1527	1.0800	2.1091	3.7851	2.4604	3.7514		2.4313	3.0822
H9	4.6160	3.4965	2.1100	1.0795	4.2413	4.7561	5.5833	2.4313		1.8416
H10	4.1703	2.8316	2.1338	1.0770	2.7762	4.7189	4.9031	3.0822	1.8416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.559	C1	C2	Cl5	118.442
C2	C1	H6	119.673	C2	C1	H7	122.381
C2	C3	C4	126.698	C2	C3	H8	113.340
C3	C2	Cl5	116.999	C3	C4	H9	120.085
C3	C4	H10	122.620	C4	C3	H8	119.962
H6	C1	H7	117.946	H9	C4	H10	117.295

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

using model chemistry: HF/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	-0.589
2	C	0.075
3	C	0.032
4	C	-0.577
5	Cl	-0.002
6	H	0.197
7	H	0.213
8	H	0.277
9	H	0.157
10	H	0.217

	x	y	z	Total
	1.857	1.481	0.000	2.375
CHELPG
AIM
ESP

	x	y	z
x	8.148	-1.617	0.000
y	-1.617	12.539	0.000
z	0.000	0.000	2.837

<r²>	115.454
(<r²>)^1/2	10.745

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

using model chemistry: HF/CEP-31G

States and conformations

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