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	hartrees
Energy at 0K	-615.300281
Energy at 298.15K
HF Energy	-615.065959
Nuclear repulsion energy	196.307381

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'	3289	3289	1.39	65.31	0.74	0.85
2	A'	3282	3282	3.35	68.59	0.65	0.79
3	A'	3188	3188	4.96	217.24	0.12	0.21
4	A'	3182	3182	0.93	51.41	0.17	0.29
5	A'	3177	3177	1.74	44.50	0.27	0.42
6	A'	1694	1694	5.55	314.50	0.21	0.35
7	A'	1637	1637	39.26	10.65	0.31	0.48
8	A'	1452	1452	0.97	61.15	0.37	0.54
9	A'	1403	1403	5.70	4.77	0.45	0.62
10	A'	1315	1315	0.12	40.74	0.24	0.39
11	A'	1239	1239	47.97	9.69	0.48	0.65
12	A'	1034	1034	3.99	4.47	0.54	0.70
13	A'	908	908	9.02	0.74	0.73	0.85
14	A'	634	634	22.67	16.79	0.06	0.11
15	A'	524	524	1.91	6.79	0.49	0.66
16	A'	390	390	1.56	3.01	0.75	0.86
17	A'	246	246	0.12	2.52	0.65	0.79
18	A"	1004	1004	16.66	0.66	0.75	0.86
19	A"	959	959	38.69	5.62	0.75	0.86
20	A"	911	911	39.98	6.07	0.75	0.86
21	A"	758	758	1.09	0.45	0.75	0.86
22	A"	669	669	0.00	0.15	0.75	0.86
23	A"	420	420	9.85	0.40	0.75	0.86
24	A"	158	158	0.37	0.32	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.326	1.892
C2	0.000	0.587
C3	1.376	0.088
C4	1.761	-1.201
Cl5	-1.292	-0.615
H6	0.467	2.638
H7	-1.360	2.229
H8	2.131	0.878
H9	2.819	-1.460
H10	1.038	-2.015

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3454	2.4804	3.7316	2.6868	1.0896	1.0872	2.6580	4.5967	4.1379
C2	1.3454		1.4637	2.5096	1.7646	2.1043	2.1325	2.1507	3.4837	2.8008
C3	2.4804	1.4637		1.3453	2.7590	2.7077	3.4744	1.0930	2.1163	2.1296
C4	3.7316	2.5096	1.3453		3.1087	4.0518	4.6378	2.1121	1.0890	1.0887
Cl5	2.6868	1.7646	2.7590	3.1087		3.6990	2.8456	3.7345	4.1967	2.7176
H6	1.0896	2.1043	2.7077	4.0518	3.6990		1.8724	2.4219	4.7254	4.6880
H7	1.0872	2.1325	3.4744	4.6378	2.8456	1.8724		3.7430	5.5745	4.8745
H8	2.6580	2.1507	1.0930	2.1121	3.7345	2.4219	3.7430		2.4377	3.0927
H9	4.5967	3.4837	2.1163	1.0890	4.1967	4.7254	5.5745	2.4377		1.8654
H10	4.1379	2.8008	2.1296	1.0887	2.7176	4.6880	4.8745	3.0927	1.8654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.963	C1	C2	Cl5	118.901
C2	C1	H6	119.213	C2	C1	H7	122.121
C2	C3	C4	126.561	C2	C3	H8	113.752
C3	C2	Cl5	117.136	C3	C4	H9	120.402
C3	C4	H10	121.722	C4	C3	H8	119.686
H6	C1	H7	118.666	H9	C4	H10	117.877

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

using model chemistry: B2PLYP/aug-cc-pVDZ

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	0.844
2	C	0.230
3	C	1.432
4	C	0.392
5	Cl	-0.271
6	H	-0.478
7	H	-0.489
8	H	-0.708
9	H	-0.474
10	H	-0.478

	x	y	z	Total
	1.243	0.926	0.000	1.550
CHELPG
AIM
ESP

	x	y	z
x	10.755	-1.576	0.001
y	-1.576	13.206	0.000
z	0.001	0.000	6.577

<r²>	155.167
(<r²>)^1/2	12.457

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

using model chemistry: B2PLYP/aug-cc-pVDZ

States and conformations

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