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	hartrees
Energy at 0K	-615.432397
Energy at 298.15K
HF Energy	-615.120186
Nuclear repulsion energy	197.959400

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'	3274	3140	1.08	62.54	0.73	0.85
2	A'	3267	3133	2.92	65.31	0.64	0.78
3	A'	3184	3054	3.89	222.01	0.10	0.19
4	A'	3178	3048	0.79	57.01	0.15	0.26
5	A'	3169	3039	2.57	25.55	0.72	0.83
6	A'	1698	1629	5.08	288.75	0.21	0.34
7	A'	1644	1576	40.52	13.79	0.27	0.43
8	A'	1467	1407	1.08	63.15	0.36	0.52
9	A'	1417	1359	5.23	5.79	0.43	0.60
10	A'	1327	1273	0.10	42.08	0.23	0.38
11	A'	1248	1197	45.47	10.66	0.46	0.63
12	A'	1046	1003	3.97	4.49	0.51	0.68
13	A'	913	876	9.74	0.80	0.74	0.85
14	A'	638	612	21.64	16.08	0.05	0.10
15	A'	530	508	1.91	6.43	0.48	0.65
16	A'	391	375	1.57	2.71	0.75	0.86
17	A'	248	238	0.11	2.33	0.63	0.77
18	A"	1028	986	13.49	0.91	0.75	0.86
19	A"	970	930	40.83	5.20	0.75	0.86
20	A"	923	885	39.06	6.11	0.75	0.86
21	A"	773	742	1.24	0.27	0.75	0.86
22	A"	677	650	0.02	0.14	0.75	0.86
23	A"	428	411	9.67	0.41	0.75	0.86
24	A"	160	154	0.39	0.30	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.317	1.877
C2	0.000	0.583
C3	1.365	0.083
C4	1.744	-1.195
Cl5	-1.283	-0.608
H6	0.472	2.614
H7	-1.339	2.216
H8	2.115	0.864
H9	2.790	-1.456
H10	1.024	-1.998

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3329	2.4594	3.6989	2.6663	1.0795	1.0768	2.6346	4.5564	4.1004
C2	1.3329		1.4539	2.4898	1.7503	2.0859	2.1122	2.1338	3.4554	2.7761
C3	2.4594	1.4539		1.3325	2.7373	2.6844	3.4443	1.0824	2.0971	2.1086
C4	3.6989	2.4898	1.3325		3.0836	4.0157	4.5974	2.0915	1.0785	1.0785
Cl5	2.6663	1.7503	2.7373	3.0836		3.6691	2.8244	3.7034	4.1610	2.6939
H6	1.0795	2.0859	2.6844	4.0157	3.6691		1.8539	2.4011	4.6840	4.6451
H7	1.0768	2.1122	3.4443	4.5974	2.8244	1.8539		3.7093	5.5255	4.8313
H8	2.6346	2.1338	1.0824	2.0915	3.7034	2.4011	3.7093		2.4155	3.0624
H9	4.5564	3.4554	2.0971	1.0785	4.1610	4.6840	5.5255	2.4155		1.8475
H10	4.1004	2.7761	2.1086	1.0785	2.6939	4.6451	4.8313	3.0624	1.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.838	C1	C2	Cl5	119.099
C2	C1	H6	119.323	C2	C1	H7	122.094
C2	C3	C4	126.595	C2	C3	H8	113.750
C3	C2	Cl5	117.063	C3	C4	H9	120.506
C3	C4	H10	121.637	C4	C3	H8	119.655
H6	C1	H7	118.583	H9	C4	H10	117.857

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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	-1.046
2	C	0.968
3	C	-0.185
4	C	-0.978
5	Cl	-0.305
6	H	0.317
7	H	0.367
8	H	0.182
9	H	0.354
10	H	0.326

	x	y	z	Total
	1.203	0.900	0.000	1.502
CHELPG
AIM
ESP

	x	y	z
x	10.664	-1.494	0.001
y	-1.494	13.027	-0.000
z	0.001	-0.000	6.586

<r²>	152.850
(<r²>)^1/2	12.363

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

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