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	hartrees
Energy at 0K	-612.605224
Energy at 298.15K
HF Energy	-612.605224
Nuclear repulsion energy	197.855731

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'	3301	3152	1.14	64.52	0.73	0.85
2	A'	3288	3140	4.21	65.80	0.63	0.77
3	A'	3204	3059	3.98	205.68	0.13	0.23
4	A'	3202	3058	0.15	6.91	0.41	0.58
5	A'	3192	3048	1.53	22.10	0.71	0.83
6	A'	1728	1650	4.43	180.10	0.28	0.43
7	A'	1681	1605	31.00	10.11	0.28	0.44
8	A'	1505	1437	1.24	56.92	0.43	0.60
9	A'	1465	1399	9.55	4.05	0.39	0.56
10	A'	1366	1305	0.23	26.25	0.38	0.55
11	A'	1265	1208	42.84	12.95	0.40	0.57
12	A'	1084	1035	11.41	4.27	0.64	0.78
13	A'	915	874	11.64	0.75	0.41	0.58
14	A'	637	608	23.58	13.20	0.14	0.25
15	A'	544	519	2.15	4.98	0.69	0.82
16	A'	398	380	0.99	3.93	0.75	0.86
17	A'	259	247	0.20	2.46	0.70	0.82
18	A"	1035	988	17.06	2.33	0.75	0.86
19	A"	991	947	70.58	2.08	0.75	0.86
20	A"	956	913	65.48	3.19	0.75	0.86
21	A"	780	745	0.65	20.25	0.75	0.86
22	A"	682	651	0.25	3.16	0.75	0.86
23	A"	424	405	11.10	6.00	0.75	0.86
24	A"	149	142	0.47	3.38	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.321	1.880
C2	0.000	0.588
C3	1.370	0.088
C4	1.734	-1.192
Cl5	-1.278	-0.614
H6	0.461	2.629
H7	-1.347	2.218
H8	2.122	0.872
H9	2.778	-1.475
H10	1.003	-1.990

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3314	2.4641	3.6961	2.6718	1.0828	1.0800	2.6427	4.5676	4.0899
C2	1.3314		1.4587	2.4851	1.7545	2.0924	2.1143	2.1407	3.4606	2.7658
C3	2.4641	1.4587		1.3307	2.7398	2.6984	3.4523	1.0855	2.1039	2.1101
C4	3.6961	2.4851	1.3307		3.0669	4.0272	4.5955	2.0995	1.0817	1.0824
Cl5	2.6718	1.7545	2.7398	3.0669		3.6801	2.8332	3.7101	4.1463	2.6631
H6	1.0828	2.0924	2.6984	4.0272	3.6801		1.8542	2.4176	4.7129	4.6501
H7	1.0800	2.1143	3.4523	4.5955	2.8332	1.8542		3.7206	5.5366	4.8191
H8	2.6427	2.1407	1.0855	2.0995	3.7101	2.4176	3.7206		2.4369	3.0723
H9	4.5676	3.4606	2.1039	1.0817	4.1463	4.7129	5.5366	2.4369		1.8485
H10	4.0899	2.7658	2.1101	1.0824	2.6631	4.6501	4.8191	3.0723	1.8485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.981	C1	C2	Cl5	119.316
C2	C1	H6	119.800	C2	C1	H7	122.170
C2	C3	C4	125.907	C2	C3	H8	113.768
C3	C2	Cl5	116.703	C3	C4	H9	121.057
C3	C4	H10	121.612	C4	C3	H8	120.325
H6	C1	H7	118.030	H9	C4	H10	117.331

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

using model chemistry: B1B95/3-21G*

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	-0.384
2	C	-0.201
3	C	-0.199
4	C	-0.400
5	Cl	0.036
6	H	0.227
7	H	0.239
8	H	0.229
9	H	0.218
10	H	0.234

	x	y	z	Total
	1.326	0.984	0.000	1.652
CHELPG
AIM
ESP

	x	y	z
x	8.287	-1.276	0.000
y	-1.276	10.954	0.000
z	0.000	0.000	2.380

<r²>	152.120
(<r²>)^1/2	12.334

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

using model chemistry: B1B95/3-21G*

States and conformations

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