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	hartrees
Energy at 0K	-608.266366
Energy at 298.15K
HF Energy	-608.266366
Nuclear repulsion energy	193.350339

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'	3496	3194	5.36	43.20	0.75	0.86
2	A'	3494	3192	1.63	44.25	0.68	0.81
3	A'	3377	3085	1.31	57.34	0.25	0.40
4	A'	3337	3049	14.36	74.50	0.12	0.21
5	A'	3334	3046	78.87	5.46	0.54	0.70
6	A'	1761	1609	3.37	120.13	0.26	0.41
7	A'	1717	1569	8.28	11.22	0.30	0.46
8	A'	1508	1378	0.88	64.35	0.43	0.60
9	A'	1464	1337	4.58	2.97	0.55	0.71
10	A'	1354	1237	1.50	21.27	0.52	0.68
11	A'	1291	1180	44.08	14.51	0.37	0.54
12	A'	1061	969	9.52	3.59	0.72	0.83
13	A'	927	847	4.90	1.29	0.32	0.49
14	A'	665	608	14.59	10.93	0.14	0.25
15	A'	517	472	0.45	5.17	0.59	0.74
16	A'	367	336	1.65	2.97	0.74	0.85
17	A'	228	208	0.57	1.98	0.67	0.80
18	A"	1048	957	11.13	0.18	0.75	0.86
19	A"	948	866	18.81	0.43	0.75	0.86
20	A"	889	812	30.45	0.38	0.75	0.86
21	A"	770	704	0.61	11.17	0.75	0.86
22	A"	671	613	2.34	1.41	0.75	0.86
23	A"	400	365	1.26	2.68	0.75	0.86
24	A"	139	127	0.29	1.79	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.373	1.917
C2	0.000	0.612
C3	1.407	0.125
C4	1.790	-1.171
Cl5	-1.292	-0.666
H6	0.396	2.707
H7	-1.430	2.228
H8	2.159	0.937
H9	2.855	-1.455
H10	1.045	-1.985

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3572	2.5263	3.7708	2.7416	1.1026	1.1009	2.7159	4.6686	4.1513
C2	1.3572		1.4893	2.5270	1.8177	2.1318	2.1574	2.1837	3.5250	2.7990
C3	2.5263	1.4893		1.3517	2.8135	2.7727	3.5313	1.1064	2.1432	2.1404
C4	3.7708	2.5270	1.3517		3.1239	4.1210	4.6820	2.1400	1.1021	1.1029
Cl5	2.7416	1.8177	2.8135	3.1239		3.7718	2.8971	3.8059	4.2221	2.6839
H6	1.1026	2.1318	2.7727	4.1210	3.7718		1.8873	2.4986	4.8342	4.7359
H7	1.1009	2.1574	3.5313	4.6820	2.8971	1.8873		3.8142	5.6501	4.8854
H8	2.7159	2.1837	1.1064	2.1400	3.8059	2.4986	3.8142		2.4911	3.1264
H9	4.6686	3.5250	2.1432	1.1021	4.2221	4.8342	5.6501	2.4911		1.8857
H10	4.1513	2.7990	2.1404	1.1029	2.6839	4.7359	4.8854	3.1264	1.8857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.058	C1	C2	Cl5	118.707
C2	C1	H6	119.778	C2	C1	H7	122.375
C2	C3	C4	125.540	C2	C3	H8	113.729
C3	C2	Cl5	116.235	C3	C4	H9	121.388
C3	C4	H10	121.048	C4	C3	H8	120.731
H6	C1	H7	117.847	H9	C4	H10	117.564

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

using model chemistry: PBEPBE/STO-3G

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	-0.160
2	C	0.025
3	C	-0.081
4	C	-0.154
5	Cl	-0.123
6	H	0.098
7	H	0.104
8	H	0.096
9	H	0.093
10	H	0.102

	x	y	z	Total
	1.548	1.165	0.000	1.937
CHELPG
AIM
ESP

	x	y	z
x	5.519	-1.013	0.000
y	-1.013	7.356	0.000
z	0.000	0.000	0.825

<r²>	156.680
(<r²>)^1/2	12.517

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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