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	hartrees
Energy at 0K	-576.688203
Energy at 298.15K	-576.693032
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3086	8.06
2	A'	3227	3051	4.39
3	A'	3172	3000	12.15
4	A'	3084	2915	18.31
5	A'	1733	1638	13.57
6	A'	1523	1440	8.03
7	A'	1447	1368	1.80
8	A'	1341	1268	2.70
9	A'	1293	1223	17.78
10	A'	1133	1071	0.66
11	A'	985	931	27.03
12	A'	827	782	29.23
13	A'	430	407	3.62
14	A'	260	245	0.81
15	A"	3149	2978	12.86
16	A"	1513	1430	5.66
17	A"	1084	1025	0.78
18	A"	987	933	35.96
19	A"	789	746	0.43
20	A"	238	225	0.09
21	A"	201	190	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.469	0.000
C2	0.918	-0.498	0.000
C3	2.401	-0.235	0.000
Cl4	-1.714	0.125	0.000
H5	0.242	1.523	0.000
H6	0.589	-1.532	0.000
H7	2.621	0.834	0.000
H8	2.882	-0.677	0.877
H9	2.882	-0.677	-0.877

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9
C1		1.3336	2.5019	1.7478	1.0813	2.0863	2.6459	3.2235	3.2235
C2	1.3336		1.5062	2.7043	2.1313	1.0849	2.1620	2.1589	2.1589
C3	2.5019	1.5062		4.1301	2.7840	2.2282	1.0913	1.0941	1.0941
Cl4	1.7478	2.7043	4.1301		2.4039	2.8372	4.3918	4.7471	4.7471
H5	1.0813	2.1313	2.7840	2.4039		3.0749	2.4763	3.5469	3.5469
H6	2.0863	1.0849	2.2282	2.8372	3.0749		3.1186	2.5999	2.5999
H7	2.6459	2.1620	1.0913	4.3918	2.4763	3.1186		1.7667	1.7667
H8	3.2235	2.1589	1.0941	4.7471	3.5469	2.5999	1.7667		1.7548
H9	3.2235	2.1589	1.0941	4.7471	3.5469	2.5999	1.7667	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.421	C1	C2	H6	118.875
C2	C1	Cl4	122.139	C2	C1	H5	123.572
C2	C3	H7	111.689	C2	C3	H8	111.261
C2	C3	H9	111.261	C3	C2	H6	117.704
Cl4	C1	H5	114.289	H7	C3	H8	107.884
H7	C3	H9	107.884	H8	C3	H9	106.637

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

using model chemistry: CCSD/6-31G(2df,p)

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

using model chemistry: CCSD/6-31G(2df,p)

States and conformations

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