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	hartrees
Energy at 0K	-208.880683
Energy at 298.15K	-208.886094
Nuclear repulsion energy	147.751888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3159	1.64
2	A'	3228	3088	0.05
3	A'	3200	3061	1.60
4	A'	2365	2263	22.55
5	A'	1524	1458	1.27
6	A'	1394	1334	1.93
7	A'	1197	1145	1.61
8	A'	1167	1116	1.88
9	A'	1095	1048	18.44
10	A'	963	921	20.18
11	A'	822	787	1.75
12	A'	773	740	5.18
13	A'	566	541	2.44
14	A'	237	227	2.24
15	A"	3286	3144	0.14
16	A"	3196	3057	5.15
17	A"	1506	1441	8.96
18	A"	1214	1162	1.03
19	A"	1142	1093	0.87
20	A"	1116	1068	16.91
21	A"	918	878	1.12
22	A"	835	799	11.11
23	A"	609	583	0.20
24	A"	238	228	0.95

Atom	x (Å)	y (Å)	z (Å)
H1	0.316	2.028	1.266
H2	0.316	2.028	-1.266
H3	-1.119	0.889	-1.261
H4	-1.119	0.889	1.261
H5	1.671	0.341	0.000
C6	0.596	0.213	0.000
N7	-0.236	-2.237	0.000
C8	0.139	-1.136	0.000
C9	-0.236	1.252	0.754
C10	-0.236	1.252	-0.754

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5312	3.1209	1.8321	2.5066	2.2301	4.4834	3.4122	1.0815	2.2328
H2	2.5312		1.8321	3.1209	2.5066	2.2301	4.4834	3.4122	2.2328	1.0815
H3	3.1209	1.8321		2.5218	3.1104	2.2336	3.4852	2.6971	2.2294	1.0810
H4	1.8321	3.1209	2.5218		3.1104	2.2336	3.4852	2.6971	1.0810	2.2294
H5	2.5066	2.5066	3.1104	3.1104		1.0824	3.2071	2.1278	2.2433	2.2433
C6	2.2301	2.2301	2.2336	2.2336	1.0824		2.5882	1.4244	1.5290	1.5290
N7	4.4834	4.4834	3.4852	3.4852	3.2071	2.5882		1.1637	3.5694	3.5694
C8	3.4122	3.4122	2.6971	2.6971	2.1278	1.4244	1.1637		2.5314	2.5314
C9	1.0815	2.2328	2.2294	1.0810	2.2433	1.5290	3.5694	2.5314		1.5074
C10	2.2328	1.0815	1.0810	2.2294	2.2433	1.5290	3.5694	2.5314	1.5074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.815	H1	C9	C6	116.308
H1	C9	C10	118.247	H2	C10	H3	115.815
H2	C10	C6	116.308	H2	C10	C9	118.247
H3	C10	C6	116.640	H3	C10	C9	117.980
H4	C9	C6	116.640	H4	C9	C10	117.980
H5	C6	C8	115.490	H5	C6	C9	117.392
H5	C6	C10	117.392	C6	C8	N7	179.902
C6	C9	C10	60.466	C6	C10	C9	60.466
C8	C6	C9	117.943	C8	C6	C10	117.943
C9	C6	C10	59.069

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B1B95/3-21G

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	0.245
2	H	0.245
3	H	0.253
4	H	0.253
5	H	0.277
6	C	-0.364
7	N	-0.490
8	C	0.369
9	C	-0.394
10	C	-0.394

	x	y	z	Total
	0.800	3.897	0.000	3.978
CHELPG
AIM
ESP

	x	y	z
x	4.648	0.468	0.000
y	0.468	7.658	0.000
z	0.000	0.000	4.663

<r²>	113.232
(<r²>)^1/2	10.641

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)