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	hartrees
Energy at 0K	-577.557900
Energy at 298.15K	-577.562718
HF Energy	-577.557900
Nuclear repulsion energy	142.379131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3088	9.31
2	A'	3188	3055	6.17
3	A'	3137	3007	13.59
4	A'	3049	2922	24.33
5	A'	1721	1650	14.88
6	A'	1485	1424	10.81
7	A'	1408	1350	1.93
8	A'	1318	1263	2.04
9	A'	1266	1214	18.26
10	A'	1122	1075	0.17
11	A'	972	931	39.56
12	A'	814	780	34.33
13	A'	426	409	4.28
14	A'	252	242	0.81
15	A"	3104	2975	12.37
16	A"	1475	1414	7.51
17	A"	1065	1021	1.00
18	A"	967	927	45.93
19	A"	792	759	0.57
20	A"	238	229	0.31
21	A"	205	197	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.463	0.000
C2	0.919	-0.487	0.000
C3	2.384	-0.205	0.000
Cl4	-1.705	0.106	0.000
H5	0.236	1.515	0.000
H6	0.601	-1.521	0.000
H7	2.583	0.864	0.000
H8	2.869	-0.639	0.875
H9	2.869	-0.639	-0.875

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3221	2.4756	1.7415	1.0789	2.0730	2.6138	3.1953	3.1953
C2	1.3221		1.4915	2.6901	2.1161	1.0821	2.1433	2.1422	2.1422
C3	2.4756	1.4915		4.1002	2.7518	2.2167	1.0874	1.0904	1.0904
Cl4	1.7415	2.6901	4.1002		2.3986	2.8216	4.3539	4.7156	4.7156
H5	1.0789	2.1161	2.7518	2.3986		3.0586	2.4353	3.5127	3.5127
H6	2.0730	1.0821	2.2167	2.8216	3.0586		3.1017	2.5863	2.5863
H7	2.6138	2.1433	1.0874	4.3539	2.4353	3.1017		1.7627	1.7627
H8	3.1953	2.1422	1.0904	4.7156	3.5127	2.5863	1.7627		1.7494
H9	3.1953	2.1422	1.0904	4.7156	3.5127	2.5863	1.7627	1.7494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.140	C1	C2	H6	118.808
C2	C1	Cl4	122.231	C2	C1	H5	123.300
C2	C3	H7	111.456	C2	C3	H8	111.181
C2	C3	H9	111.181	C3	C2	H6	118.052
Cl4	C1	H5	114.469	H7	C3	H8	108.072
H7	C3	H9	108.072	H8	C3	H9	106.680

All results from a given calculation for C₃H₅Cl (1-chloro-1-propene(E))

using model chemistry: B1B95/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	-0.485
2	C	-0.268
3	C	-0.889
4	Cl	-0.205
5	H	0.449
6	H	0.498
7	H	0.299
8	H	0.301
9	H	0.301

	x	y	z	Total
	2.008	0.017	0.000	2.008
CHELPG
AIM
ESP

	x	y	z
x	11.098	-0.901	0.000
y	-0.901	7.124	0.000
z	0.000	0.000	5.851

<r²>	142.012
(<r²>)^1/2	11.917

All results from a given calculation for C3H5Cl (1-chloro-1-propene(E))

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₃H₅Cl (1-chloro-1-propene(E))