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	hartrees
Energy at 0K	-575.694440
Energy at 298.15K	-575.699166
Nuclear repulsion energy	141.895166

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3083	9.57
2	A'	3103	3057	6.44
3	A'	3066	3020	8.68
4	A'	2968	2924	19.44
5	A'	1689	1663	17.17
6	A'	1418	1397	17.48
7	A'	1351	1330	5.83
8	A'	1258	1239	3.67
9	A'	1213	1195	11.94
10	A'	1108	1091	0.17
11	A'	953	939	56.18
12	A'	806	794	29.58
13	A'	421	415	4.16
14	A'	248	245	0.70
15	A"	3035	2990	6.00
16	A"	1407	1386	12.97
17	A"	1010	994	0.00
18	A"	911	897	61.75
19	A"	750	739	0.76
20	A"	239	235	0.34
21	A"	205	202	2.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.448	0.000
C2	0.917	-0.519	0.000
C3	2.374	-0.250	0.000
Cl4	-1.699	0.149	0.000
H5	0.251	1.515	0.000
H6	0.579	-1.564	0.000
H7	2.590	0.831	0.000
H8	2.864	-0.695	0.885
H9	2.864	-0.695	-0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3326	2.4744	1.7257	1.0962	2.0943	2.6180	3.2081	3.2081
C2	1.3326		1.4812	2.7003	2.1404	1.0988	2.1496	2.1459	2.1459
C3	2.4744	1.4812		4.0927	2.7614	2.2240	1.1030	1.1053	1.1053
Cl4	1.7257	2.7003	4.0927		2.3813	2.8510	4.3433	4.7243	4.7243
H5	1.0962	2.1404	2.7614	2.3813		3.0972	2.4372	3.5353	3.5353
H6	2.0943	1.0988	2.2240	2.8510	3.0972		3.1274	2.5995	2.5995
H7	2.6180	2.1496	1.1030	4.3433	2.4372	3.1274		1.7857	1.7857
H8	3.2081	2.1459	1.1053	4.7243	3.5353	2.5995	1.7857		1.7706
H9	3.2081	2.1459	1.1053	4.7243	3.5353	2.5995	1.7857	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.045	C1	C2	H6	118.624
C2	C1	Cl4	123.488	C2	C1	H5	123.302
C2	C3	H7	111.739	C2	C3	H8	111.293
C2	C3	H9	111.293	C3	C2	H6	118.330
Cl4	C1	H5	113.210	H7	C3	H8	107.920
H7	C3	H9	107.920	H8	C3	H9	106.441

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

using model chemistry: LSDA/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	0.240
3	C	-0.880
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
	2.000	-0.009	0.000	2.000
CHELPG
AIM
ESP

	x	y	z
x	10.694	-1.049	0.000
y	-1.049	6.660	0.000
z	0.000	0.000	5.090

<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/6-31+G**

States and conformations

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