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	hartrees
Energy at 0K	-208.880683
Energy at 298.15K	-208.886083
Nuclear repulsion energy	147.751888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3302	3153	1.64
2	A'	3228	3082	0.05
3	A'	3200	3056	1.60
4	A'	2365	2259	22.55
5	A'	1524	1455	1.27
6	A'	1394	1331	1.93
7	A'	1197	1143	1.61
8	A'	1167	1114	1.88
9	A'	1095	1046	18.44
10	A'	963	919	20.18
11	A'	822	785	1.75
12	A'	773	738	5.18
13	A'	566	540	2.44
14	A'	237	226	2.24
15	A"	3286	3138	0.14
16	A"	3196	3052	5.15
17	A"	1506	1438	8.96
18	A"	1214	1159	1.03
19	A"	1142	1090	0.87
20	A"	1116	1066	16.91
21	A"	918	876	1.12
22	A"	835	798	11.11
23	A"	609	582	0.20
24	A"	238	227	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)