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	hartrees
Energy at 0K	-193.277007
Energy at 298.15K	-193.285360
HF Energy	-192.854994
Nuclear repulsion energy	162.457276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3100	14.84
2	A'	3297	3068	17.52
3	A'	3255	3028	4.05
4	A'	3241	3016	7.56
5	A'	3221	2997	4.95
6	A'	3194	2972	9.05
7	A'	1775	1652	15.15
8	A'	1595	1484	1.70
9	A'	1569	1460	0.22
10	A'	1420	1321	0.37
11	A'	1416	1318	2.09
12	A'	1297	1206	1.88
13	A'	1209	1125	2.36
14	A'	1167	1086	9.00
15	A'	1088	1012	3.81
16	A'	963	896	31.69
17	A'	854	795	1.46
18	A'	813	757	1.51
19	A'	469	437	1.54
20	A'	285	265	0.79
21	A"	3315	3085	0.05
22	A"	3234	3009	13.62
23	A"	1575	1466	3.26
24	A"	1265	1177	0.86
25	A"	1217	1133	0.65
26	A"	1185	1103	9.58
27	A"	1078	1003	8.76
28	A"	1005	935	41.82
29	A"	983	915	17.41
30	A"	854	795	16.50
31	A"	710	660	3.90
32	A"	335	312	1.87
33	A"	113	105	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-0.409	0.287	0.000
C2	0.254	-1.041	0.000
C3	-0.377	-2.212	0.000
C4	0.254	1.437	0.760
C5	0.254	1.437	-0.760
H6	-1.491	0.265	0.000
H7	1.342	-1.014	0.000
H8	0.160	-3.151	0.000
H9	-1.459	-2.278	0.000
H10	-0.390	2.140	1.268
H11	1.183	1.222	1.268
H12	-0.390	2.140	-1.268
H13	1.183	1.222	-1.268

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4844	2.4992	1.5295	1.5295	1.0820	2.1814	3.4847	2.7722	2.2448	2.2400	2.2448	2.2400
C2	1.4844		1.3306	2.5916	2.5916	2.1797	1.0875	2.1122	2.1136	3.4837	2.7554	3.4837	2.7554
C3	2.4992	1.3306		3.7802	3.7802	2.7157	2.0949	1.0818	1.0835	4.5323	3.9795	4.5323	3.9795
C4	1.5295	2.5916	3.7802		1.5199	2.2351	2.7873	4.6513	4.1614	1.0800	1.0804	2.2408	2.2411
C5	1.5295	2.5916	3.7802	1.5199		2.2351	2.7873	4.6513	4.1614	2.2408	2.2411	1.0800	1.0804
H6	1.0820	2.1797	2.7157	2.2351	2.2351		3.1079	3.7939	2.5439	2.5165	3.1103	2.5165	3.1103
H7	2.1814	1.0875	2.0949	2.7873	2.7873	3.1079		2.4415	3.0725	3.8147	2.5761	3.8147	2.5761
H8	3.4847	2.1122	1.0818	4.6513	4.6513	3.7939	2.4415		1.8387	5.4678	4.6668	5.4678	4.6668
H9	2.7722	2.1136	1.0835	4.1614	4.1614	2.5439	3.0725	1.8387		4.7190	4.5655	4.7190	4.5655
H10	2.2448	3.4837	4.5323	1.0800	2.2408	2.5165	3.8147	5.4678	4.7190		1.8207	2.5362	3.1222
H11	2.2400	2.7554	3.9795	1.0804	2.2411	3.1103	2.5761	4.6668	4.5655	1.8207		3.1222	2.5366
H12	2.2448	3.4837	4.5323	2.2408	1.0800	2.5165	3.8147	5.4678	4.7190	2.5362	3.1222		1.8207
H13	2.2400	2.7554	3.9795	2.2411	1.0804	3.1103	2.5761	4.6668	4.5655	3.1222	2.5366	1.8207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.109	C1	C2	H7	115.158
C1	C4	C5	60.208	C1	C4	H10	117.657
C1	C4	H11	117.203	C1	C5	C4	60.208
C1	C5	H12	117.657	C1	C5	H13	117.203
C2	C1	C4	118.601	C2	C1	C5	118.601
C2	C1	H6	115.383	C2	C3	H8	121.884
C2	C3	H9	121.874	C3	C2	H7	119.733
C4	C1	H6	116.666	C4	C5	H12	118.069
C4	C5	H13	118.067	C5	C1	H6	116.666
C5	C4	H10	118.069	C5	C4	H11	118.067
H8	C3	H9	116.242	H10	C4	H11	114.867
H12	C5	H13	114.867

All results from a given calculation for (Ethenylcyclopropane)

using model chemistry: CID/3-21G*

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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