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	hartrees
Energy at 0K	-32.995046
Energy at 298.15K	-33.003083
HF Energy	-32.995046
Nuclear repulsion energy	87.428739

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3119	45.58
2	A'	3223	3112	26.66
3	A'	3153	3045	14.06
4	A'	3145	3037	5.15
5	A'	3136	3028	23.89
6	A'	3126	3018	9.24
7	A'	1706	1647	34.29
8	A'	1505	1454	1.18
9	A'	1458	1408	0.52
10	A'	1349	1303	1.63
11	A'	1303	1258	2.86
12	A'	1234	1192	5.12
13	A'	1208	1166	1.21
14	A'	1030	995	2.57
15	A'	986	952	6.67
16	A'	949	916	46.91
17	A'	810	783	2.98
18	A'	755	729	0.70
19	A'	433	418	1.56
20	A'	268	259	1.50
21	A"	3213	3103	0.04
22	A"	3130	3022	33.64
23	A"	1457	1407	1.19
24	A"	1177	1136	1.75
25	A"	1119	1080	8.74
26	A"	1044	1008	14.71
27	A"	1014	979	15.24
28	A"	909	878	49.01
29	A"	898	867	28.42
30	A"	807	779	12.09
31	A"	672	649	8.33
32	A"	307	297	1.84
33	A"	118	114	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-0.399	0.291	0.000
C2	0.262	-1.049	0.000
C3	-0.405	-2.238	0.000
C4	0.262	1.452	0.763
C5	0.262	1.452	-0.763
H6	-1.494	0.266	0.000
H7	1.361	-1.048	0.000
H8	0.132	-3.193	0.000
H9	-1.501	-2.281	0.000
H10	-0.396	2.156	1.282
H11	1.204	1.243	1.277
H12	-0.396	2.156	-1.282
H13	1.204	1.243	-1.277

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4942	2.5295	1.5383	1.5383	1.0953	2.2116	3.5247	2.7980	2.2631	2.2600	2.2631	2.2600
C2	1.4942		1.3637	2.6149	2.6149	2.1936	1.0989	2.1483	2.1504	3.5141	2.7876	3.5141	2.7876
C3	2.5295	1.3637		3.8271	3.8271	2.7306	2.1295	1.0958	1.0962	4.5776	4.0422	4.5776	4.0422
C4	1.5383	2.6149	3.8271		1.5251	2.2521	2.8359	4.7096	4.1980	1.0945	1.0943	2.2601	2.2569
C5	1.5383	2.6149	3.8271	1.5251		2.2521	2.8359	4.7096	4.1980	2.2601	2.2569	1.0945	1.0943
H6	1.0953	2.1936	2.7306	2.2521	2.2521		3.1428	3.8223	2.5467	2.5342	3.1412	2.5342	3.1412
H7	2.2116	1.0989	2.1295	2.8359	2.8359	3.1428		2.4720	3.1155	3.8728	2.6276	3.8728	2.6276
H8	3.5247	2.1483	1.0958	4.7096	4.7096	3.8223	2.4720		1.8703	5.5263	4.7391	5.5263	4.7391
H9	2.7980	2.1504	1.0962	4.1980	4.1980	2.5467	3.1155	1.8703		4.7487	4.6220	4.7487	4.6220
H10	2.2631	3.5141	4.5776	1.0945	2.2601	2.5342	3.8728	5.5263	4.7487		1.8429	2.5639	3.1537
H11	2.2600	2.7876	4.0422	1.0943	2.2569	3.1412	2.6276	4.7391	4.6220	1.8429		3.1537	2.5546
H12	2.2631	3.5141	4.5776	2.2601	1.0945	2.5342	3.8728	5.5263	4.7487	2.5639	3.1537		1.8429
H13	2.2600	2.7876	4.0422	2.2569	1.0943	3.1412	2.6276	4.7391	4.6220	3.1537	2.5546	1.8429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.457	C1	C2	H7	116.222
C1	C4	C5	60.283	C1	C4	H10	117.550
C1	C4	H11	117.296	C1	C5	C4	60.283
C1	C5	H12	117.550	C1	C5	H13	117.296
C2	C1	C4	119.140	C2	C1	C5	119.140
C2	C1	H6	114.930	C2	C3	H8	121.353
C2	C3	H9	121.514	C3	C2	H7	119.321
C4	C1	H6	116.543	C4	C5	H12	118.330
C4	C5	H13	118.060	C5	C1	H6	116.543
C5	C4	H10	118.330	C5	C4	H11	118.060
H8	C3	H9	117.133	H10	C4	H11	114.689
H12	C5	H13	114.689

All results from a given calculation for (Ethenylcyclopropane)

using model chemistry: B3LYP/CEP-31G*

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	-0.027
2	C	-0.100
3	C	-0.677
4	C	-0.485
5	C	-0.485
6	H	0.273
7	H	0.291
8	H	0.200
9	H	0.226
10	H	0.197
11	H	0.195
12	H	0.197
13	H	0.195

	x	y	z	Total
	0.055	0.595	0.000	0.598
CHELPG
AIM
ESP

	x	y	z
x	6.770	1.340	0.000
y	1.340	11.239	0.000
z	0.000	0.000	6.180

<r²>	112.933
(<r²>)^1/2	10.627