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	hartrees
Energy at 0K	-209.880070
Energy at 298.15K	-209.885230
Nuclear repulsion energy	146.976376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3160	2.81
2	A'	3111	3079	0.66
3	A'	3093	3061	2.71
4	A'	2267	2244	27.65
5	A'	1447	1432	0.82
6	A'	1335	1322	0.20
7	A'	1193	1181	0.98
8	A'	1102	1090	0.35
9	A'	1025	1015	5.10
10	A'	956	947	20.49
11	A'	792	783	1.53
12	A'	739	731	1.99
13	A'	519	514	0.44
14	A'	208	206	3.60
15	A"	3178	3146	0.18
16	A"	3091	3059	8.51
17	A"	1417	1402	3.04
18	A"	1161	1149	0.46
19	A"	1069	1058	2.10
20	A"	1041	1030	5.23
21	A"	876	867	0.32
22	A"	804	796	6.87
23	A"	542	536	0.51
24	A"	211	209	2.32

Atom	x (Å)	y (Å)	z (Å)
H1	0.341	2.034	1.278
H2	0.341	2.034	-1.278
H3	-1.129	0.925	-1.265
H4	-1.129	0.925	1.265
H5	1.666	0.333	0.000
C6	0.580	0.214	0.000
N7	-0.230	-2.263	0.000
C8	0.135	-1.151	0.000
C9	-0.230	1.268	0.751
C10	-0.230	1.268	-0.751

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5557	3.1397	1.8411	2.5064	2.2363	4.5194	3.4379	1.0913	2.2423
H2	2.5557		1.8411	3.1397	2.5064	2.2363	4.5194	3.4379	2.2423	1.0913
H3	3.1397	1.8411		2.5309	3.1247	2.2419	3.5460	2.7403	2.2337	1.0909
H4	1.8411	3.1397	2.5309		3.1247	2.2419	3.5460	2.7403	1.0909	2.2337
H5	2.5064	2.5064	3.1247	3.1247		1.0928	3.2154	2.1324	2.2435	2.2435
C6	2.2363	2.2363	2.2419	2.2419	1.0928		2.6068	1.4360	1.5263	1.5263
N7	4.5194	4.5194	3.5460	3.5460	3.2154	2.6068		1.1708	3.6101	3.6101
C8	3.4379	3.4379	2.7403	2.7403	2.1324	1.4360	1.1708		2.5589	2.5589
C9	1.0913	2.2423	2.2337	1.0909	2.2435	1.5263	3.6101	2.5589		1.5013
C10	2.2423	1.0913	1.0909	2.2337	2.2435	1.5263	3.6101	2.5589	1.5013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.064	H1	C9	C6	116.383
H1	C9	C10	118.890	H2	C10	H3	115.064
H2	C10	C6	116.383	H2	C10	C9	118.890
H3	C10	C6	116.898	H3	C10	C9	118.160
H4	C9	C6	116.898	H4	C9	C10	118.160
H5	C6	C8	114.285	H5	C6	C9	116.908
H5	C6	C10	116.908	C6	C8	N7	179.850
C6	C9	C10	60.542	C6	C10	C9	60.542
C8	C6	C9	119.466	C8	C6	C10	119.466
C9	C6	C10	58.917

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: PBEPBE/6-31G(2df,p)

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	0.144
2	H	0.144
3	H	0.155
4	H	0.155
5	H	0.145
6	C	-0.162
7	N	-0.367
8	C	0.320
9	C	-0.267
10	C	-0.267

	x	y	z	Total
	0.837	4.072	0.000	4.157
CHELPG
AIM
ESP

	x	y	z
x	5.472	0.418	0.000
y	0.418	8.907	0.000
z	0.000	0.000	5.562

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)