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	hartrees
Energy at 0K	-210.151863
Energy at 298.15K	-210.157135
Nuclear repulsion energy	147.680338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3135	4.65
2	A'	3174	3063	1.00
3	A'	3152	3042	3.61
4	A'	2354	2272	29.69
5	A'	1500	1447	0.69
6	A'	1380	1331	0.30
7	A'	1219	1176	1.35
8	A'	1138	1098	0.55
9	A'	1072	1034	4.10
10	A'	965	931	20.42
11	A'	812	783	1.78
12	A'	755	729	3.51
13	A'	534	516	0.41
14	A'	215	208	4.32
15	A"	3234	3121	0.16
16	A"	3149	3039	9.99
17	A"	1471	1419	2.33
18	A"	1202	1160	0.43
19	A"	1116	1076	0.95
20	A"	1091	1052	5.54
21	A"	902	871	0.14
22	A"	827	798	7.37
23	A"	559	539	0.98
24	A"	220	212	2.91

Atom	x (Å)	y (Å)	z (Å)
H1	-1.783	1.018	1.271
H2	-1.783	1.018	-1.271
H3	-1.258	-0.731	-1.260
H4	-1.258	-0.731	1.260
H5	0.267	1.667	0.000
C6	0.000	0.616	0.000
N7	2.032	-0.995	0.000
C8	1.127	-0.275	0.000
C9	-1.264	0.223	0.748
C10	-1.264	0.223	-0.748

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5430	3.1218	1.8262	2.4982	2.2266	4.4970	3.4282	1.0836	2.2318
H2	2.5430		1.8262	3.1218	2.4982	2.2266	4.4970	3.4282	2.2318	1.0836
H3	3.1218	1.8262		2.5210	3.1089	2.2329	3.5332	2.7355	2.2242	1.0831
H4	1.8262	3.1218	2.5210		3.1089	2.2329	3.5332	2.7355	1.0831	2.2242
H5	2.4982	2.4982	3.1089	3.1089		1.0844	3.1937	2.1231	2.2336	2.2336
C6	2.2266	2.2266	2.2329	2.2329	1.0844		2.5930	1.4358	1.5207	1.5207
N7	4.4970	4.4970	3.5332	3.5332	3.1937	2.5930		1.1571	3.5930	3.5930
C8	3.4282	3.4282	2.7355	2.7355	2.1231	1.4358	1.1571		2.5540	2.5540
C9	1.0836	2.2318	2.2242	1.0831	2.2336	1.5207	3.5930	2.5540		1.4970
C10	2.2318	1.0836	1.0831	2.2242	2.2336	1.5207	3.5930	2.5540	1.4970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.882	H1	C9	C6	116.510
H1	C9	C10	118.859	H2	C10	H3	114.882
H2	C10	C6	116.510	H2	C10	C9	118.859
H3	C10	C6	117.092	H3	C10	C9	118.210
H4	C9	C6	117.092	H4	C9	C10	118.210
H5	C6	C8	114.070	H5	C6	C9	117.061
H5	C6	C10	117.061	C6	C8	N7	179.837
C6	C9	C10	60.515	C6	C10	C9	60.515
C8	C6	C9	119.477	C8	C6	C10	119.477
C9	C6	C10	58.970

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	H	0.133
2	H	0.133
3	H	0.145
4	H	0.145
5	H	0.136
6	C	-0.138
7	N	-0.330
8	C	0.274
9	C	-0.249
10	C	-0.249

	x	y	z	Total
	-3.558	2.227	0.000	4.197
CHELPG
AIM
ESP

	x	y	z
x	7.913	-1.332	0.000
y	-1.332	5.985	0.000
z	0.000	0.000	5.442

<r²>	114.060
(<r²>)^1/2	10.680

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)