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	hartrees
Energy at 0K	-210.134171
Energy at 298.15K	-210.139472
HF Energy	-210.134171
Nuclear repulsion energy	148.312003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	3126	3.43
2	A'	3211	3067	0.19
3	A'	3175	3032	3.09
4	A'	2398	2290	36.43
5	A'	1521	1452	0.80
6	A'	1399	1336	0.46
7	A'	1224	1169	1.07
8	A'	1151	1099	0.70
9	A'	1080	1031	6.98
10	A'	970	927	27.28
11	A'	829	792	1.87
12	A'	766	732	5.81
13	A'	543	519	0.76
14	A'	208	199	3.75
15	A"	3260	3114	0.16
16	A"	3171	3028	8.66
17	A"	1481	1415	5.15
18	A"	1211	1157	0.60
19	A"	1117	1067	0.44
20	A"	1103	1053	9.61
21	A"	924	883	0.96
22	A"	836	798	11.03
23	A"	563	538	0.75
24	A"	215	205	2.33

Atom	x (Å)	y (Å)	z (Å)
H1	0.329	2.018	1.267
H2	0.329	2.018	-1.267
H3	-1.121	0.910	-1.253
H4	-1.121	0.910	1.253
H5	1.657	0.334	0.000
C6	0.581	0.217	0.000
N7	-0.231	-2.236	0.000
C8	0.137	-1.147	0.000
C9	-0.231	1.254	0.746
C10	-0.231	1.254	-0.746

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5345	3.1115	1.8252	2.4906	2.2164	4.4738	3.4151	1.0812	2.2248
H2	2.5345		1.8252	3.1115	2.4906	2.2164	4.4738	3.4151	2.2248	1.0812
H3	3.1115	1.8252		2.5055	3.1013	2.2244	3.5015	2.7179	2.2150	1.0811
H4	1.8252	3.1115	2.5055		3.1013	2.2244	3.5015	2.7179	1.0811	2.2150
H5	2.4906	2.4906	3.1013	3.1013		1.0819	3.1887	2.1223	2.2277	2.2277
C6	2.2164	2.2164	2.2244	2.2244	1.0819		2.5839	1.4350	1.5130	1.5130
N7	4.4738	4.4738	3.5015	3.5015	3.1887	2.5839		1.1490	3.5685	3.5685
C8	3.4151	3.4151	2.7179	2.7179	2.1223	1.4350	1.1490		2.5411	2.5411
C9	1.0812	2.2248	2.2150	1.0811	2.2277	1.5130	3.5685	2.5411		1.4917
C10	2.2248	1.0812	1.0811	2.2150	2.2277	1.5130	3.5685	2.5411	1.4917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.151	H1	C9	C6	116.385
H1	C9	C10	118.833	H2	C10	H3	115.151
H2	C10	C6	116.385	H2	C10	C9	118.833
H3	C10	C6	117.090	H3	C10	C9	117.962
H4	C9	C6	117.090	H4	C9	C10	117.962
H5	C6	C8	114.233	H5	C6	C9	117.325
H5	C6	C10	117.325	C6	C8	N7	179.348
C6	C9	C10	60.466	C6	C10	C9	60.466
C8	C6	C9	119.050	C8	C6	C10	119.050
C9	C6	C10	59.068

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: wB97X-D/TZVP

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	0.169
2	H	0.169
3	H	0.175
4	H	0.175
5	H	0.210
6	C	-0.100
7	N	-0.125
8	C	-0.035
9	C	-0.319
10	C	-0.319

	x	y	z	Total
	0.900	4.290	0.000	4.383
CHELPG
AIM
ESP

	x	y	z
x	5.707	0.378	0.000
y	0.378	9.042	0.000
z	0.000	0.000	5.884

<r²>	113.398
(<r²>)^1/2	10.649

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)