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	hartrees
Energy at 0K	-208.794963
Energy at 298.15K	-208.800508
HF Energy	-208.794963
Nuclear repulsion energy	148.648876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3423	3076	12.26
2	A'	3369	3027	1.43
3	A'	3333	2995	6.85
4	A'	2610	2345	40.72
5	A'	1664	1495	0.32
6	A'	1519	1364	1.26
7	A'	1315	1181	1.95
8	A'	1242	1116	1.20
9	A'	1204	1082	2.61
10	A'	1033	928	28.52
11	A'	877	788	3.11
12	A'	813	731	8.70
13	A'	581	522	0.75
14	A'	235	212	5.55
15	A"	3409	3063	0.24
16	A"	3326	2989	15.62
17	A"	1614	1450	1.44
18	A"	1319	1185	0.58
19	A"	1243	1117	0.02
20	A"	1222	1098	6.55
21	A"	1021	917	1.52
22	A"	902	810	10.44
23	A"	610	548	2.15
24	A"	239	215	3.86

Atom	x (Å)	y (Å)	z (Å)
H1	0.327	2.017	1.261
H2	0.327	2.017	-1.261
H3	-1.112	0.920	-1.253
H4	-1.112	0.920	1.253
H5	1.647	0.325	0.000
C6	0.578	0.222	0.000
N7	-0.227	-2.235	0.000
C8	0.129	-1.157	0.000
C9	-0.227	1.255	0.744
C10	-0.227	1.255	-0.744

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5217	3.0972	1.8098	2.4892	2.2081	4.4700	3.4209	1.0747	2.2152
H2	2.5217		1.8098	3.0972	2.4892	2.2081	4.4700	3.4209	2.2152	1.0747
H3	3.0972	1.8098		2.5051	3.0882	2.2164	3.5082	2.7244	2.2094	1.0743
H4	1.8098	3.0972	2.5051		3.0882	2.2164	3.5082	2.7244	1.0743	2.2094
H5	2.4892	2.4892	3.0882	3.0882		1.0742	3.1732	2.1212	2.2208	2.2208
C6	2.2081	2.2081	2.2164	2.2164	1.0742		2.5858	1.4498	1.5065	1.5065
N7	4.4700	4.4700	3.5082	3.5082	3.1732	2.5858		1.1360	3.5690	3.5690
C8	3.4209	3.4209	2.7244	2.7244	2.1212	1.4498	1.1360		2.5491	2.5491
C9	1.0747	2.2152	2.2094	1.0743	2.2208	1.5065	3.5690	2.5491		1.4880
C10	2.2152	1.0747	1.0743	2.2094	2.2208	1.5065	3.5690	2.5491	1.4880

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.737	H1	C9	C6	116.627
H1	C9	C10	118.748	H2	C10	H3	114.737
H2	C10	C6	116.627	H2	C10	C9	118.748
H3	C10	C6	117.383	H3	C10	C9	118.253
H4	C9	C6	117.383	H4	C9	C10	118.253
H5	C6	C8	113.534	H5	C6	C9	117.784
H5	C6	C10	117.784	C6	C8	N7	179.731
C6	C9	C10	60.406	C6	C10	C9	60.406
C8	C6	C9	119.135	C8	C6	C10	119.135
C9	C6	C10	59.189

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: HF/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	0.205
2	H	0.205
3	H	0.217
4	H	0.217
5	H	0.243
6	C	-0.241
7	N	-0.459
8	C	0.312
9	C	-0.349
10	C	-0.349

	x	y	Total
	0.903	4.328	4.421
CHELPG	-3.682	2.379	4.384
AIM	2.215	-1.756	2.826
ESP	-3.701	2.402	4.412

	x	y	z
x	4.899	0.431	0.001
y	0.431	7.732	0.004
z	0.001	0.004	4.951

<r²>	113.413
(<r²>)^1/2	10.650

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)