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	hartrees
Energy at 0K	-208.909699
Energy at 298.15K	-208.915121
HF Energy	-208.909699
Nuclear repulsion energy	147.534448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3138	1.10
2	A'	3242	3072	0.07
3	A'	3210	3042	1.43
4	A'	2392	2267	21.17
5	A'	1540	1460	1.40
6	A'	1411	1338	2.19
7	A'	1197	1135	1.90
8	A'	1178	1117	2.40
9	A'	1110	1052	18.61
10	A'	954	905	20.65
11	A'	836	792	1.66
12	A'	775	735	7.12
13	A'	571	541	2.60
14	A'	237	224	2.34
15	A"	3295	3123	0.15
16	A"	3205	3037	4.51
17	A"	1519	1440	10.28
18	A"	1225	1161	0.93
19	A"	1159	1099	2.61
20	A"	1126	1068	15.85
21	A"	931	882	1.46
22	A"	834	790	12.12
23	A"	613	581	0.40
24	A"	239	227	1.03

Atom	x (Å)	y (Å)	z (Å)
H1	0.329	2.026	1.273
H2	0.329	2.026	-1.273
H3	-1.123	0.917	-1.261
H4	-1.123	0.917	1.261
H5	1.664	0.327	0.000
C6	0.586	0.212	0.000
N7	-0.230	-2.247	0.000
C8	0.130	-1.143	0.000
C9	-0.230	1.258	0.754
C10	-0.230	1.258	-0.754

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5457	3.1239	1.8270	2.5080	2.2311	4.4935	3.4215	1.0825	2.2382
H2	2.5457		1.8270	3.1239	2.5080	2.2311	4.4935	3.4215	2.2382	1.0825
H3	3.1239	1.8270		2.5223	3.1152	2.2381	3.5211	2.7215	2.2301	1.0820
H4	1.8270	3.1239	2.5223		3.1152	2.2381	3.5211	2.7215	1.0820	2.2301
H5	2.5080	2.5080	3.1152	3.1152		1.0834	3.1952	2.1243	2.2413	2.2413
C6	2.2311	2.2311	2.2381	2.2381	1.0834		2.5909	1.4302	1.5263	1.5263
N7	4.4935	4.4935	3.5211	3.5211	3.1952	2.5909		1.1607	3.5853	3.5853
C8	3.4215	3.4215	2.7215	2.7215	2.1243	1.4302	1.1607		2.5430	2.5430
C9	1.0825	2.2382	2.2301	1.0820	2.2413	1.5263	3.5853	2.5430		1.5075
C10	2.2382	1.0825	1.0820	2.2301	2.2413	1.5263	3.5853	2.5430	1.5075

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.151	H1	C9	C6	116.534
H1	C9	C10	118.656	H2	C10	H3	115.151
H2	C10	C6	116.534	H2	C10	C9	118.656
H3	C10	C6	117.180	H3	C10	C9	117.964
H4	C9	C6	117.180	H4	C9	C10	117.964
H5	C6	C8	114.671	H5	C6	C9	117.353
H5	C6	C10	117.353	C6	C8	N7	179.482
C6	C9	C10	60.407	C6	C10	C9	60.407
C8	C6	C9	118.625	C8	C6	C10	118.625
C9	C6	C10	59.187

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	H	0.249
2	H	0.249
3	H	0.257
4	H	0.257
5	H	0.281
6	C	-0.356
7	N	-0.485
8	C	0.359
9	C	-0.404
10	C	-0.404

	x	y	z	Total
	0.818	3.944	0.000	4.028
CHELPG
AIM
ESP

	x	y	z
x	4.630	0.456	0.000
y	0.456	7.535	0.000
z	0.000	0.000	4.646

<r²>	113.553
(<r²>)^1/2	10.656

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)