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	hartrees
Energy at 0K	-615.560934
Energy at 298.15K
HF Energy	-615.560934
Nuclear repulsion energy	196.227086

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'	3199	3199	5.99	76.06	0.74	0.85
2	A'	3189	3189	11.23	77.96	0.67	0.81
3	A'	3104	3104	7.54	232.42	0.15	0.26
4	A'	3102	3102	5.51	39.79	0.27	0.43
5	A'	3086	3086	8.68	36.63	0.67	0.80
6	A'	1657	1657	3.73	232.35	0.27	0.42
7	A'	1606	1606	38.35	22.30	0.26	0.41
8	A'	1437	1437	0.70	53.51	0.42	0.59
9	A'	1387	1387	4.14	4.61	0.37	0.54
10	A'	1305	1305	0.02	35.44	0.32	0.48
11	A'	1211	1211	57.55	10.71	0.42	0.59
12	A'	1027	1027	7.59	5.28	0.53	0.70
13	A'	889	889	11.68	0.60	0.75	0.86
14	A'	607	607	30.25	15.92	0.15	0.25
15	A'	518	518	4.88	5.62	0.67	0.80
16	A'	391	391	0.92	4.73	0.75	0.86
17	A'	249	249	0.17	2.98	0.71	0.83
18	A"	975	975	22.08	0.78	0.75	0.86
19	A"	899	899	40.96	2.30	0.75	0.86
20	A"	843	843	51.69	2.42	0.75	0.86
21	A"	738	738	0.65	8.54	0.75	0.86
22	A"	643	643	0.00	0.81	0.75	0.86
23	A"	406	406	10.06	1.96	0.75	0.86
24	A"	151	151	0.42	1.88	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.333	1.887
C2	0.000	0.585
C3	1.372	0.093
C4	1.777	-1.187
Cl5	-1.295	-0.622
H6	0.451	2.641
H7	-1.366	2.223
H8	2.118	0.891
H9	2.837	-1.433
H10	1.073	-2.016

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3432	2.4754	3.7284	2.6865	1.0886	1.0857	2.6462	4.5905	4.1484
C2	1.3432		1.4580	2.5099	1.7704	2.1048	2.1323	2.1401	3.4818	2.8142
C3	2.4754	1.4580		1.3420	2.7609	2.7101	3.4691	1.0925	2.1150	2.1296
C4	3.7284	2.5099	1.3420		3.1235	4.0514	4.6374	2.1053	1.0880	1.0876
Cl5	2.6865	1.7704	2.7609	3.1235		3.7010	2.8459	3.7331	4.2106	2.7480
H6	1.0886	2.1048	2.7101	4.0514	3.7010		1.8644	2.4174	4.7216	4.6987
H7	1.0857	2.1323	3.4691	4.6374	2.8459	1.8644		3.7300	5.5705	4.8906
H8	2.6462	2.1401	1.0925	2.1053	3.7331	2.4174	3.7300		2.4324	3.0887
H9	4.5905	3.4818	2.1150	1.0880	4.2106	4.7216	5.5705	2.4324		1.8575
H10	4.1484	2.8142	2.1296	1.0876	2.7480	4.6987	4.8906	3.0887	1.8575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.132	C1	C2	Cl5	118.629
C2	C1	H6	119.516	C2	C1	H7	122.423
C2	C3	C4	127.328	C2	C3	H8	113.308
C3	C2	Cl5	117.239	C3	C4	H9	120.647
C3	C4	H10	122.105	C4	C3	H8	119.365
H6	C1	H7	118.061	H9	C4	H10	117.249

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

using model chemistry: B97D3/6-311G*

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	-0.374
2	C	-0.076
3	C	-0.133
4	C	-0.405
5	Cl	-0.085
6	H	0.216
7	H	0.229
8	H	0.191
9	H	0.207
10	H	0.229

	x	y	z	Total
	1.356	0.965	0.000	1.664
CHELPG
AIM
ESP

	x	y	z
x	9.835	-1.535	0.000
y	-1.535	12.282	0.000
z	0.000	0.000	3.683

<r²>	155.032
(<r²>)^1/2	12.451

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

using model chemistry: B97D3/6-311G*

States and conformations

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