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	hartrees
Energy at 0K	-615.272609
Energy at 298.15K
HF Energy	-615.272609
Nuclear repulsion energy	197.537873

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'	3298	3149	1.28	73.15	0.74	0.85
2	A'	3286	3138	3.54	73.71	0.64	0.78
3	A'	3196	3052	4.82	262.92	0.16	0.27
4	A'	3194	3050	0.09	4.82	0.59	0.74
5	A'	3184	3040	2.99	25.71	0.63	0.78
6	A'	1725	1647	5.41	378.74	0.22	0.36
7	A'	1667	1591	44.41	18.52	0.29	0.45
8	A'	1456	1390	1.12	66.08	0.40	0.57
9	A'	1411	1347	7.00	4.18	0.43	0.60
10	A'	1319	1259	0.10	39.61	0.27	0.43
11	A'	1253	1196	56.85	12.52	0.55	0.71
12	A'	1038	991	8.06	4.74	0.57	0.72
13	A'	914	872	9.25	0.74	0.74	0.85
14	A'	652	623	25.63	13.36	0.08	0.15
15	A'	531	507	1.09	7.49	0.51	0.68
16	A'	394	376	1.32	4.56	0.75	0.86
17	A'	248	237	0.15	2.94	0.69	0.82
18	A"	1009	964	20.53	0.88	0.75	0.86
19	A"	958	914	50.42	7.69	0.75	0.86
20	A"	908	867	56.08	7.30	0.75	0.86
21	A"	763	729	1.12	3.66	0.75	0.86
22	A"	671	640	0.00	0.36	0.75	0.86
23	A"	423	404	11.08	0.34	0.75	0.86
24	A"	154	147	0.58	0.44	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.304	1.884
C2	0.000	0.581
C3	1.366	0.072
C4	1.740	-1.212
Cl5	-1.289	-0.598
H6	0.496	2.618
H7	-1.328	2.237
H8	2.122	0.855
H9	2.792	-1.479
H10	1.014	-2.019

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3385	2.4646	3.7102	2.6705	1.0856	1.0832	2.6358	4.5714	4.1197
C2	1.3385		1.4577	2.4984	1.7466	2.0967	2.1233	2.1401	3.4695	2.7904
C3	2.4646	1.4577		1.3371	2.7380	2.6907	3.4566	1.0889	2.1068	2.1199
C4	3.7102	2.4984	1.3371		3.0907	4.0268	4.6165	2.1019	1.0847	1.0855
Cl5	2.6705	1.7466	2.7380	3.0907		3.6781	2.8357	3.7079	4.1744	2.7061
H6	1.0856	2.0967	2.6907	4.0268	3.6781		1.8634	2.3986	4.6967	4.6656
H7	1.0832	2.1233	3.4566	4.6165	2.8357	1.8634		3.7172	5.5486	4.8581
H8	2.6358	2.1401	1.0889	2.1019	3.7079	2.3986	3.7172		2.4286	3.0800
H9	4.5714	3.4695	2.1068	1.0847	4.1744	4.6967	5.5486	2.4286		1.8572
H10	4.1197	2.7904	2.1199	1.0855	2.7061	4.6656	4.8581	3.0800	1.8572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.572	C1	C2	Cl5	119.312
C2	C1	H6	119.383	C2	C1	H7	122.160
C2	C3	C4	126.698	C2	C3	H8	113.567
C3	C2	Cl5	117.116	C3	C4	H9	120.552
C3	C4	H10	121.762	C4	C3	H8	119.735
H6	C1	H7	118.457	H9	C4	H10	117.687

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.526
2	C	0.141
3	C	-0.164
4	C	-0.461
5	Cl	0.165
6	H	0.167
7	H	0.180
8	H	0.161
9	H	0.163
10	H	0.175

	x	y	z	Total
	1.270	0.923	0.000	1.570
CHELPG
AIM
ESP

	x	y	z
x	9.657	-1.664	0.000
y	-1.664	12.783	0.000
z	0.000	0.000	5.450

<r²>	153.238
(<r²>)^1/2	12.379

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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