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	hartrees
Energy at 0K	-613.642493
Energy at 298.15K
HF Energy	-613.642493
Nuclear repulsion energy	199.428026

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'	3191	3160	0.78	72.04	0.74	0.85
2	A'	3176	3145	0.48	79.16	0.55	0.71
3	A'	3086	3056	2.29	137.69	0.13	0.24
4	A'	3079	3050	1.41	156.23	0.15	0.26
5	A'	3073	3043	1.12	27.27	0.68	0.81
6	A'	1677	1660	3.67	255.45	0.26	0.41
7	A'	1623	1607	42.99	9.95	0.26	0.41
8	A'	1378	1365	3.80	33.60	0.47	0.64
9	A'	1334	1321	17.09	2.12	0.41	0.58
10	A'	1253	1241	2.24	23.97	0.34	0.51
11	A'	1216	1204	46.67	7.94	0.39	0.57
12	A'	988	978	6.81	4.13	0.57	0.72
13	A'	883	875	6.62	0.66	0.32	0.48
14	A'	647	641	23.13	13.51	0.11	0.20
15	A'	518	513	0.64	6.52	0.49	0.66
16	A'	376	372	1.58	3.95	0.74	0.85
17	A'	248	245	0.07	2.16	0.66	0.79
18	A"	970	960	14.50	0.88	0.75	0.86
19	A"	911	902	41.64	1.45	0.75	0.86
20	A"	856	848	47.60	1.90	0.75	0.86
21	A"	746	739	0.85	4.03	0.75	0.86
22	A"	649	643	0.01	0.37	0.75	0.86
23	A"	419	415	10.02	1.68	0.75	0.86
24	A"	167	165	0.42	1.31	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.318	1.873
C2	0.000	0.580
C3	1.351	0.086
C4	1.708	-1.194
Cl5	-1.258	-0.607
H6	0.482	2.615
H7	-1.353	2.213
H8	2.111	0.875
H9	2.758	-1.486
H10	0.951	-1.981

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3312	2.4449	3.6757	2.6517	1.0913	1.0887	2.6267	4.5549	4.0573
C2	1.3312		1.4381	2.4628	1.7299	2.0907	2.1200	2.1316	3.4464	2.7319
C3	2.4449	1.4381		1.3289	2.6994	2.6735	3.4394	1.0955	2.1103	2.1052
C4	3.6757	2.4628	1.3289		3.0244	4.0009	4.5797	2.1070	1.0898	1.0924
Cl5	2.6517	1.7299	2.6994	3.0244		3.6615	2.8210	3.6808	4.1119	2.6019
H6	1.0913	2.0907	2.6735	4.0009	3.6615		1.8781	2.3838	4.6901	4.6193
H7	1.0887	2.1200	3.4394	4.5797	2.8210	1.8781		3.7134	5.5299	4.7846
H8	2.6267	2.1316	1.0955	2.1070	3.6808	2.3838	3.7134		2.4475	3.0820
H9	4.5549	3.4464	2.1103	1.0898	4.1119	4.6901	5.5299	2.4475		1.8739
H10	4.0573	2.7319	2.1052	1.0924	2.6019	4.6193	4.7846	3.0820	1.8739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.933	C1	C2	Cl5	119.488
C2	C1	H6	118.991	C2	C1	H7	122.033
C2	C3	C4	125.720	C2	C3	H8	113.883
C3	C2	Cl5	116.579	C3	C4	H9	121.181
C3	C4	H10	120.476	C4	C3	H8	120.397
H6	C1	H7	118.975	H9	C4	H10	118.343

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

using model chemistry: SVWN/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	-0.296
2	C	0.087
3	C	-0.063
4	C	-0.272
5	Cl	-0.074
6	H	0.123
7	H	0.132
8	H	0.122
9	H	0.122
10	H	0.119

	x	y	z	Total
	1.116	0.825	0.000	1.388
CHELPG
AIM
ESP

	x	y	z
x	10.275	-1.547	0.000
y	-1.547	12.696	0.000
z	0.000	0.000	4.881

<r²>	150.116
(<r²>)^1/2	12.252

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

using model chemistry: SVWN/cc-pVTZ

States and conformations

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