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	hartrees
Energy at 0K	-210.073927
Energy at 298.15K	-210.079221
Nuclear repulsion energy	146.641013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3148	9.25
2	A'	3194	3073	1.33
3	A'	3176	3056	3.43
4	A'	2309	2221	34.67
5	A'	1535	1477	0.76
6	A'	1412	1358	0.49
7	A'	1231	1185	1.14
8	A'	1164	1119	1.38
9	A'	1111	1068	8.81
10	A'	969	932	24.79
11	A'	835	803	1.54
12	A'	764	735	6.46
13	A'	535	515	2.06
14	A'	217	209	3.00
15	A"	3257	3133	0.21
16	A"	3172	3051	10.15
17	A"	1517	1460	5.55
18	A"	1230	1183	0.92
19	A"	1157	1113	0.71
20	A"	1125	1082	12.75
21	A"	919	884	0.36
22	A"	837	806	10.97
23	A"	547	526	0.26
24	A"	215	207	2.00

Atom	x (Å)	y (Å)	z (Å)
H1	-1.795	1.015	1.281
H2	-1.795	1.015	-1.281
H3	-1.278	-0.733	-1.267
H4	-1.278	-0.733	1.267
H5	0.259	1.668	0.000
C6	0.000	0.614	0.000
N7	2.056	-0.996	0.000
C8	1.136	-0.267	0.000
C9	-1.277	0.222	0.753
C10	-1.277	0.222	-0.753

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5614	3.1324	1.8225	2.5073	2.2415	4.5294	3.4461	1.0844	2.2439
H2	2.5614		1.8225	3.1324	2.5073	2.2415	4.5294	3.4461	2.2439	1.0844
H3	3.1324	1.8225		2.5341	3.1194	2.2476	3.5763	2.7662	2.2345	1.0840
H4	1.8225	3.1324	2.5341		3.1194	2.2476	3.5763	2.7662	1.0840	2.2345
H5	2.5073	2.5073	3.1194	3.1194		1.0856	3.2134	2.1240	2.2397	2.2397
C6	2.2415	2.2415	2.2476	2.2476	1.0856		2.6111	1.4373	1.5332	1.5332
N7	4.5294	4.5294	3.5763	3.5763	3.2134	2.6111		1.1739	3.6272	3.6272
C8	3.4461	3.4461	2.7662	2.7662	2.1240	1.4373	1.1739		2.5745	2.5745
C9	1.0844	2.2439	2.2345	1.0840	2.2397	1.5332	3.6272	2.5745		1.5067
C10	2.2439	1.0844	1.0840	2.2345	2.2397	1.5332	3.6272	2.5745	1.5067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.381	H1	C9	C6	116.767
H1	C9	C10	119.099	H2	C10	H3	114.381
H2	C10	C6	116.767	H2	C10	C9	119.099
H3	C10	C6	117.321	H3	C10	C9	118.287
H4	C9	C6	117.321	H4	C9	C10	118.287
H5	C6	C8	113.962	H5	C6	C9	116.534
H5	C6	C10	116.534	C6	C8	N7	179.333
C6	C9	C10	60.572	C6	C10	C9	60.572
C8	C6	C9	120.119	C8	C6	C10	120.119
C9	C6	C10	58.856

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B3LYP/6-31G

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	0.164
2	H	0.164
3	H	0.175
4	H	0.175
5	H	0.193
6	C	-0.189
7	N	-0.263
8	C	0.105
9	C	-0.262
10	C	-0.262

	x	y	z	Total
	-3.626	2.238	0.000	4.261
CHELPG
AIM
ESP

	x	y	z
x	7.612	-1.489	0.000
y	-1.489	5.678	0.000
z	0.000	0.000	4.948

<r²>	115.813
(<r²>)^1/2	10.762

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)