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	hartrees
Energy at 0K	-207.795472
Energy at 298.15K	-207.800804
Nuclear repulsion energy	147.752548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3163	0.07
2	A'	3130	3079	0.39
3	A'	3115	3064	0.39
4	A'	2310	2272	24.08
5	A'	1467	1443	2.14
6	A'	1358	1336	4.48
7	A'	1190	1171	0.65
8	A'	1135	1117	1.91
9	A'	1047	1030	27.32
10	A'	964	949	19.84
11	A'	809	796	2.17
12	A'	764	752	3.50
13	A'	561	551	2.24
14	A'	231	228	1.99
15	A"	3200	3147	0.22
16	A"	3111	3060	1.95
17	A"	1450	1426	15.06
18	A"	1176	1157	1.29
19	A"	1094	1076	0.69
20	A"	1070	1052	19.74
21	A"	888	874	1.56
22	A"	823	809	11.53
23	A"	597	588	0.09
24	A"	230	227	0.74

Atom	x (Å)	y (Å)	z (Å)
H1	0.320	2.031	1.271
H2	0.320	2.031	-1.271
H3	-1.127	0.879	-1.263
H4	-1.127	0.879	1.263
H5	1.680	0.348	0.000
C6	0.594	0.212	0.000
N7	-0.236	-2.236	0.000
C8	0.143	-1.128	0.000
C9	-0.236	1.248	0.751
C10	-0.236	1.248	-0.751

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5420	3.1374	1.8492	2.5099	2.2361	4.4873	3.4099	1.0921	2.2380
H2	2.5420		1.8492	3.1374	2.5099	2.2361	4.4873	3.4099	2.2380	1.0921
H3	3.1374	1.8492		2.5270	3.1234	2.2366	3.4776	2.6898	2.2328	1.0920
H4	1.8492	3.1374	2.5270		3.1234	2.2366	3.4776	2.6898	1.0920	2.2328
H5	2.5099	2.5099	3.1234	3.1234		1.0943	3.2171	2.1312	2.2463	2.2463
C6	2.2361	2.2361	2.2366	2.2366	1.0943		2.5854	1.4142	1.5253	1.5253
N7	4.4873	4.4873	3.4776	3.4776	3.2171	2.5854		1.1712	3.5645	3.5645
C8	3.4099	3.4099	2.6898	2.6898	2.1312	1.4142	1.1712		2.5207	2.5207
C9	1.0921	2.2380	2.2328	1.0920	2.2463	1.5253	3.5645	2.5207		1.5011
C10	2.2380	1.0921	1.0920	2.2328	2.2463	1.5253	3.5645	2.5207	1.5011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.700	H1	C9	C6	116.386
H1	C9	C10	118.460	H2	C10	H3	115.700
H2	C10	C6	116.386	H2	C10	C9	118.460
H3	C10	C6	116.439	H3	C10	C9	118.016
H4	C9	C6	116.439	H4	C9	C10	118.016
H5	C6	C8	115.754	H5	C6	C9	117.121
H5	C6	C10	117.121	C6	C8	N7	179.761
C6	C9	C10	60.524	C6	C10	C9	60.524
C8	C6	C9	118.028	C8	C6	C10	118.028
C9	C6	C10	58.952

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: LSDA/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	0.246
2	H	0.246
3	H	0.255
4	H	0.255
5	H	0.277
6	C	-0.358
7	N	-0.446
8	C	0.329
9	C	-0.402
10	C	-0.402

	x	y	z	Total
	0.808	3.880	0.000	3.963
CHELPG
AIM
ESP

	x	y	z
x	4.728	0.521	0.000
y	0.521	7.833	0.000
z	0.000	0.000	4.694

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)