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	hartrees
Energy at 0K	-615.577216
Energy at 298.15K
HF Energy	-615.577216
Nuclear repulsion energy	195.153495

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'	3177	3169	2.05	73.11	0.72	0.84
2	A'	3167	3159	5.21	72.29	0.66	0.80
3	A'	3084	3077	3.66	211.65	0.13	0.22
4	A'	3084	3076	2.05	71.77	0.21	0.34
5	A'	3063	3055	5.85	50.96	0.48	0.65
6	A'	1629	1625	4.38	261.75	0.25	0.40
7	A'	1585	1581	44.36	27.11	0.25	0.41
8	A'	1422	1419	0.95	63.88	0.36	0.53
9	A'	1376	1372	3.73	6.21	0.34	0.50
10	A'	1295	1292	0.06	41.49	0.29	0.45
11	A'	1188	1185	53.79	12.23	0.45	0.62
12	A'	1016	1014	7.39	5.06	0.55	0.71
13	A'	871	869	11.88	0.97	0.72	0.84
14	A'	593	592	27.35	17.53	0.13	0.23
15	A'	505	504	6.15	6.13	0.71	0.83
16	A'	382	381	1.15	5.28	0.75	0.86
17	A'	237	236	0.14	3.62	0.68	0.81
18	A"	973	971	18.63	1.30	0.75	0.86
19	A"	914	912	37.75	3.63	0.75	0.86
20	A"	859	857	45.08	2.91	0.75	0.86
21	A"	732	730	0.61	7.34	0.75	0.86
22	A"	641	640	0.00	0.47	0.75	0.86
23	A"	407	406	9.46	0.64	0.75	0.86
24	A"	151	151	0.31	0.98	0.75	0.86

Atom	x (Å)	y (Å)
C1	-0.352	1.891
C2	0.000	0.595
C3	1.379	0.111
C4	1.800	-1.165
Cl5	-1.299	-0.646
H6	0.423	2.657
H7	-1.388	2.216
H8	2.117	0.918
H9	2.863	-1.399
H10	1.105	-2.002

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10
C1		1.3437	2.4835	3.7381	2.7080	1.0893	1.0861	2.6537	4.5999	4.1567
C2	1.3437		1.4617	2.5173	1.7960	2.1053	2.1345	2.1412	3.4885	2.8216
C3	2.4835	1.4617		1.3434	2.7830	2.7201	3.4773	1.0932	2.1164	2.1303
C4	3.7381	2.5173	1.3434		3.1422	4.0628	4.6473	2.1067	1.0883	1.0880
Cl5	2.7080	1.7960	2.7830	3.1422		3.7246	2.8628	3.7564	4.2295	2.7597
H6	1.0893	2.1053	2.7201	4.0628	3.7246		1.8642	2.4280	4.7331	4.7085
H7	1.0861	2.1345	3.4773	4.6473	2.8628	1.8642		3.7378	5.5801	4.8992
H8	2.6537	2.1412	1.0932	2.1067	3.7564	2.4280	3.7378		2.4334	3.0900
H9	4.5999	3.4885	2.1164	1.0883	4.2295	4.7331	5.5801	2.4334		1.8592
H10	4.1567	2.8216	2.1303	1.0880	2.7597	4.7085	4.8992	3.0900	1.8592

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.521	C1	C2	Cl5	118.491
C2	C1	H6	119.479	C2	C1	H7	122.562
C2	C3	C4	127.589	C2	C3	H8	113.087
C3	C2	Cl5	116.989	C3	C4	H9	120.633
C3	C4	H10	122.009	C4	C3	H8	119.324
H6	C1	H7	117.958	H9	C4	H10	117.358

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

using model chemistry: BLYP/TZVP

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	-0.201
2	C	-0.047
3	C	-0.045
4	C	-0.235
5	Cl	-0.088
6	H	0.122
7	H	0.129
8	H	0.123
9	H	0.114
10	H	0.126

	x	y	z	Total
	1.250	0.959	0.000	1.575
CHELPG
AIM
ESP

	x	y	z
x	10.269	-1.754	0.000
y	-1.754	12.911	0.000
z	0.000	0.000	5.048

<r²>	156.830
(<r²>)^1/2	12.523

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

using model chemistry: BLYP/TZVP

States and conformations

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