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	hartrees
Energy at 0K	-209.912651
Energy at 298.15K	-209.917816
Nuclear repulsion energy	147.056720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3142	8.78
2	A'	3098	3066	1.50
3	A'	3080	3048	4.87
4	A'	2264	2241	29.51
5	A'	1465	1449	1.03
6	A'	1349	1335	0.52
7	A'	1197	1185	0.72
8	A'	1112	1100	0.41
9	A'	1022	1012	8.36
10	A'	955	945	24.82
11	A'	798	789	2.01
12	A'	744	736	3.38
13	A'	522	516	0.98
14	A'	209	207	3.18
15	A"	3161	3128	0.18
16	A"	3077	3045	14.14
17	A"	1430	1415	5.70
18	A"	1171	1159	0.87
19	A"	1071	1060	3.46
20	A"	1039	1028	7.49
21	A"	872	863	0.14
22	A"	809	801	9.59
23	A"	542	536	0.43
24	A"	210	208	1.80

Atom	x (Å)	y (Å)	z (Å)
H1	0.340	2.033	1.278
H2	0.340	2.033	-1.278
H3	-1.129	0.926	-1.267
H4	-1.129	0.926	1.267
H5	1.666	0.334	0.000
C6	0.580	0.213	0.000
N7	-0.231	-2.261	0.000
C8	0.136	-1.152	0.000
C9	-0.231	1.267	0.750
C10	-0.231	1.267	-0.750

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5560	3.1400	1.8394	2.5053	2.2364	4.5158	3.4377	1.0913	2.2417
H2	2.5560		1.8394	3.1400	2.5053	2.2364	4.5158	3.4377	2.2417	1.0913
H3	3.1400	1.8394		2.5337	3.1247	2.2429	3.5446	2.7427	2.2340	1.0907
H4	1.8394	3.1400	2.5337		3.1247	2.2429	3.5446	2.7427	1.0907	2.2340
H5	2.5053	2.5053	3.1247	3.1247		1.0930	3.2137	2.1323	2.2431	2.2431
C6	2.2364	2.2364	2.2429	2.2429	1.0930		2.6030	1.4352	1.5267	1.5267
N7	4.5158	4.5158	3.5446	3.5446	3.2137	2.6030		1.1678	3.6068	3.6068
C8	3.4377	3.4377	2.7427	2.7427	2.1323	1.4352	1.1678		2.5595	2.5595
C9	1.0913	2.2417	2.2340	1.0907	2.2431	1.5267	3.6068	2.5595		1.5001
C10	2.2417	1.0913	1.0907	2.2340	2.2431	1.5267	3.6068	2.5595	1.5001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.914	H1	C9	C6	116.371
H1	C9	C10	118.931	H2	C10	H3	114.914
H2	C10	C6	116.371	H2	C10	C9	118.931
H3	C10	C6	116.964	H3	C10	C9	118.282
H4	C9	C6	116.964	H4	C9	C10	118.282
H5	C6	C8	114.322	H5	C6	C9	116.827
H5	C6	C10	116.827	C6	C8	N7	179.655
C6	C9	C10	60.574	C6	C10	C9	60.574
C8	C6	C9	119.535	C8	C6	C10	119.535
C9	C6	C10	58.853

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: PBEPBE/6-311G*

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	0.241
2	H	0.241
3	H	0.249
4	H	0.249
5	H	0.255
6	C	-0.282
7	N	-0.239
8	C	0.115
9	C	-0.415
10	C	-0.415

	x	y	z	Total
	0.854	4.107	0.000	4.195
CHELPG
AIM
ESP

	x	y	z
x	5.530	0.419	0.000
y	0.419	9.069	0.000
z	0.000	0.000	5.648

<r²>	115.028
(<r²>)^1/2	10.725

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)