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	hartrees
Energy at 0K	-209.866465
Energy at 298.15K	-209.871609
HF Energy	-209.866465
Nuclear repulsion energy	146.640934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3142	4.78
2	A'	3113	3061	0.96
3	A'	3101	3050	3.28
4	A'	2274	2236	29.12
5	A'	1478	1453	0.76
6	A'	1356	1333	0.24
7	A'	1204	1184	1.02
8	A'	1115	1097	0.53
9	A'	1036	1019	6.46
10	A'	961	945	23.84
11	A'	801	788	1.73
12	A'	746	733	2.54
13	A'	518	510	0.75
14	A'	207	204	3.28
15	A"	3181	3128	0.21
16	A"	3099	3048	9.84
17	A"	1443	1420	3.36
18	A"	1174	1155	0.65
19	A"	1076	1059	2.99
20	A"	1047	1030	7.15
21	A"	881	867	0.09
22	A"	811	798	8.30
23	A"	537	528	0.57
24	A"	208	205	2.10

Atom	x (Å)	y (Å)	z (Å)
H1	0.335	2.040	1.277
H2	0.335	2.040	-1.277
H3	-1.130	0.925	-1.270
H4	-1.130	0.925	1.270
H5	1.670	0.330	0.000
C6	0.581	0.221	0.000
N7	-0.231	-2.267	0.000
C8	0.135	-1.154	0.000
C9	-0.231	1.267	0.751
C10	-0.231	1.267	-0.751

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5549	3.1428	1.8413	2.5175	2.2366	4.5284	3.4464	1.0935	2.2432
H2	2.5549		1.8413	3.1428	2.5175	2.2366	4.5284	3.4464	2.2432	1.0935
H3	3.1428	1.8413		2.5391	3.1312	2.2437	3.5511	2.7452	2.2376	1.0930
H4	1.8413	3.1428	2.5391		3.1312	2.2437	3.5511	2.7452	1.0930	2.2376
H5	2.5175	2.5175	3.1312	3.1312		1.0945	3.2185	2.1353	2.2479	2.2479
C6	2.2366	2.2366	2.2437	2.2437	1.0945		2.6171	1.4457	1.5220	1.5220
N7	4.5284	4.5284	3.5511	3.5511	3.2185	2.6171		1.1714	3.6130	3.6130
C8	3.4464	3.4464	2.7452	2.7452	2.1353	1.4457	1.1714		2.5613	2.5613
C9	1.0935	2.2432	2.2376	1.0930	2.2479	1.5220	3.6130	2.5613		1.5015
C10	2.2432	1.0935	1.0930	2.2376	2.2479	1.5220	3.6130	2.5613	1.5015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.731	H1	C9	C6	116.597
H1	C9	C10	118.795	H2	C10	H3	114.731
H2	C10	C6	116.597	H2	C10	C9	118.795
H3	C10	C6	117.247	H3	C10	C9	118.338
H4	C9	C6	117.247	H4	C9	C10	118.338
H5	C6	C8	113.687	H5	C6	C9	117.513
H5	C6	C10	117.513	C6	C8	N7	179.758
C6	C9	C10	60.444	C6	C10	C9	60.444
C8	C6	C9	119.301	C8	C6	C10	119.301
C9	C6	C10	59.111

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: PBEPBEultrafine/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	0.186
2	H	0.186
3	H	0.197
4	H	0.197
5	H	0.208
6	C	-0.219
7	N	-0.469
8	C	0.354
9	C	-0.320
10	C	-0.320

	x	y	z	Total
	0.829	4.084	0.000	4.167
CHELPG
AIM
ESP

	x	y	z
x	5.169	0.522	0.001
y	0.522	8.708	0.003
z	0.001	0.003	5.193

<r²>	115.281
(<r²>)^1/2	10.737

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)