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	hartrees
Energy at 0K	-575.694439
Energy at 298.15K	-575.699160
HF Energy	-575.694439
Nuclear repulsion energy	141.884161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3087	9.47
2	A'	3106	3060	6.33
3	A'	3068	3022	8.69
4	A'	2970	2926	19.28
5	A'	1688	1663	17.22
6	A'	1418	1397	17.46
7	A'	1349	1329	5.81
8	A'	1257	1238	3.67
9	A'	1213	1194	11.93
10	A'	1107	1090	0.16
11	A'	952	938	56.18
12	A'	805	793	29.64
13	A'	421	415	4.17
14	A'	248	245	0.70
15	A"	3038	2993	5.95
16	A"	1407	1386	12.96
17	A"	1009	994	0.00
18	A"	910	896	61.76
19	A"	749	737	0.76
20	A"	238	235	0.40
21	A"	204	201	2.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.449	0.000
C2	0.917	-0.518	0.000
C3	2.374	-0.249	0.000
Cl4	-1.700	0.148	0.000
H5	0.249	1.516	0.000
H6	0.580	-1.564	0.000
H7	2.589	0.833	0.000
H8	2.864	-0.693	0.886
H9	2.864	-0.693	-0.886

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3326	2.4748	1.7261	1.0959	2.0948	2.6177	3.2077	3.2077
C2	1.3326		1.4821	2.6998	2.1412	1.0985	2.1498	2.1459	2.1459
C3	2.4748	1.4821		4.0931	2.7629	2.2241	1.1028	1.1051	1.1051
Cl4	1.7261	2.6998	4.0931		2.3810	2.8509	4.3433	4.7238	4.7238
H5	1.0959	2.1412	2.7629	2.3810		3.0978	2.4384	3.5361	3.5361
H6	2.0948	1.0985	2.2241	2.8509	3.0978		3.1271	2.5989	2.5989
H7	2.6177	2.1498	1.1028	4.3433	2.4384	3.1271		1.7856	1.7856
H8	3.2077	2.1459	1.1051	4.7238	3.5361	2.5989	1.7856		1.7711
H9	3.2077	2.1459	1.1051	4.7238	3.5361	2.5989	1.7856	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.015	C1	C2	H6	118.693
C2	C1	Cl4	123.423	C2	C1	H5	123.402
C2	C3	H7	111.708	C2	C3	H8	111.248
C2	C3	H9	111.248	C3	C2	H6	118.292
Cl4	C1	H5	113.175	H7	C3	H8	107.947
H7	C3	H9	107.947	H8	C3	H9	106.517

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

using model chemistry: SVWN/6-31+G**

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	-0.427
2	C	0.239
3	C	-0.879
4	Cl	0.095
5	H	0.199
6	H	0.178
7	H	0.189
8	H	0.203
9	H	0.203

	x	y	z	Total
	2.002	-0.008	0.000	2.002
CHELPG
AIM
ESP

	x	y	z
x	10.692	-1.046	0.000
y	-1.046	6.658	0.000
z	0.000	0.000	5.090

<r²>	142.745
(<r²>)^1/2	11.948

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

using model chemistry: SVWN/6-31+G**

States and conformations

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