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	hartrees
Energy at 0K	-575.702222
Energy at 298.15K	-575.706946
Nuclear repulsion energy	141.758066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3086	8.69
2	A'	3099	3065	5.16
3	A'	3065	3031	6.59
4	A'	2962	2929	17.57
5	A'	1694	1676	14.49
6	A'	1382	1367	13.85
7	A'	1324	1310	3.30
8	A'	1236	1222	1.77
9	A'	1180	1167	12.86
10	A'	1106	1094	0.99
11	A'	947	936	55.48
12	A'	803	794	24.20
13	A'	421	416	4.12
14	A'	244	242	0.75
15	A"	3032	2998	5.36
16	A"	1371	1355	10.33
17	A"	996	985	0.13
18	A"	910	900	46.53
19	A"	745	737	0.50
20	A"	241	238	0.04
21	A"	208	206	2.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.452	0.000
C2	0.916	-0.518	0.000
C3	2.373	-0.257	0.000
Cl4	-1.699	0.151	0.000
H5	0.255	1.525	0.000
H6	0.568	-1.566	0.000
H7	2.597	0.830	0.000
H8	2.865	-0.708	0.889
H9	2.865	-0.708	-0.889

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3342	2.4766	1.7257	1.1030	2.0967	2.6239	3.2166	3.2166
C2	1.3342		1.4799	2.6992	2.1472	1.1048	2.1539	2.1507	2.1507
C3	2.4766	1.4799		4.0923	2.7678	2.2300	1.1092	1.1119	1.1119
Cl4	1.7257	2.6992	4.0923		2.3895	2.8434	4.3491	4.7286	4.7286
H5	1.1030	2.1472	2.7678	2.3895		3.1072	2.4426	3.5483	3.5483
H6	2.0967	1.1048	2.2300	2.8434	3.1072		3.1394	2.6086	2.6086
H7	2.6239	2.1539	1.1092	4.3491	2.4426	3.1394		1.7964	1.7964
H8	3.2166	2.1507	1.1119	4.7286	3.5483	2.6086	1.7964		1.7779
H9	3.2166	2.1507	1.1119	4.7286	3.5483	2.6086	1.7964	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.215	C1	C2	H6	118.252
C2	C1	Cl4	123.295	C2	C1	H5	123.254
C2	C3	H7	111.790	C2	C3	H8	111.364
C2	C3	H9	111.364	C3	C2	H6	118.533
Cl4	C1	H5	113.452	H7	C3	H8	107.954
H7	C3	H9	107.954	H8	C3	H9	106.162

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

using model chemistry: LSDA/cc-pVDZ

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	-0.143
2	C	-0.037
3	C	-0.133
4	Cl	-0.051
5	H	0.077
6	H	0.041
7	H	0.066
8	H	0.090
9	H	0.090

	x	y	z	Total
	1.821	-0.007	0.000	1.821
CHELPG
AIM
ESP

	x	y	z
x	10.149	-0.926	0.000
y	-0.926	6.055	0.000
z	0.000	0.000	3.780

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVDZ

States and conformations

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