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	hartrees
Energy at 0K	-208.979438
Energy at 298.15K	-208.984828
Nuclear repulsion energy	147.158374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3161	3.38
2	A'	3202	3090	0.22
3	A'	3179	3067	2.24
4	A'	2347	2264	20.90
5	A'	1530	1476	0.96
6	A'	1393	1344	1.02
7	A'	1181	1139	1.81
8	A'	1167	1126	1.72
9	A'	1094	1056	14.56
10	A'	942	909	18.75
11	A'	825	796	1.36
12	A'	764	737	6.35
13	A'	562	542	2.77
14	A'	238	230	2.30
15	A"	3260	3146	0.15
16	A"	3175	3064	6.87
17	A"	1516	1463	6.85
18	A"	1220	1177	0.87
19	A"	1142	1102	0.46
20	A"	1116	1077	14.83
21	A"	908	876	2.03
22	A"	814	785	9.10
23	A"	604	583	0.29
24	A"	238	229	1.07

Atom	x (Å)	y (Å)	z (Å)
H1	-1.812	0.980	1.270
H2	-1.812	0.980	-1.270
H3	-1.226	-0.757	-1.266
H4	-1.226	-0.757	1.266
H5	0.238	1.689	0.000
C6	0.000	0.632	0.000
N7	2.041	-0.970	0.000
C8	1.125	-0.249	0.000
C9	-1.267	0.197	0.757
C10	-1.267	0.197	-0.757

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5402	3.1292	1.8333	2.5131	2.2397	4.5008	3.4277	1.0830	2.2404
H2	2.5402		1.8333	3.1292	2.5131	2.2397	4.5008	3.4277	2.2404	1.0830
H3	3.1292	1.8333		2.5316	3.1190	2.2435	3.5095	2.7179	2.2371	1.0823
H4	1.8333	3.1292	2.5316		3.1190	2.2435	3.5095	2.7179	1.0823	2.2371
H5	2.5131	2.5131	3.1190	3.1190		1.0838	3.2131	2.1317	2.2499	2.2499
C6	2.2397	2.2397	2.2435	2.2435	1.0838		2.5945	1.4290	1.5384	1.5384
N7	4.5008	4.5008	3.5095	3.5095	3.2131	2.5945		1.1655	3.5882	3.5882
C8	3.4277	3.4277	2.7179	2.7179	2.1317	1.4290	1.1655		2.5483	2.5483
C9	1.0830	2.2404	2.2371	1.0823	2.2499	1.5384	3.5882	2.5483		1.5142
C10	2.2404	1.0830	1.0823	2.2371	2.2499	1.5384	3.5882	2.5483	1.5142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.712	H1	C9	C6	116.312
H1	C9	C10	118.273	H2	C10	H3	115.712
H2	C10	C6	116.312	H2	C10	C9	118.273
H3	C10	C6	116.691	H3	C10	C9	118.037
H4	C9	C6	116.691	H4	C9	C10	118.037
H5	C6	C8	115.383	H5	C6	C9	117.141
H5	C6	C10	117.141	C6	C8	N7	179.813
C6	C9	C10	60.518	C6	C10	C9	60.518
C8	C6	C9	118.312	C8	C6	C10	118.312
C9	C6	C10	58.964

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B3LYP/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	ESP
1	H	0.223	0.175
2	H	0.223	0.175
3	H	0.231	0.186
4	H	0.231	0.186
5	H	0.251	0.207
6	C	-0.315	-0.311
7	N	-0.485	-0.448
8	C	0.356	0.436
9	C	-0.357	-0.304
10	C	-0.357	-0.304

	x	y	z	Total
	-3.383	2.037	0.000	3.949
CHELPG
AIM
ESP	-3.355	2.024	0.000	3.919

	x	y	z
x	7.071	-1.318	0.000
y	-1.318	5.293	0.000
z	0.000	0.000	4.667

<r²>	114.230
(<r²>)^1/2	10.688

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)