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	hartrees
Energy at 0K	-208.960087
Energy at 298.15K	-208.965234
Nuclear repulsion energy	147.873030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3160	0.11
2	A'	3112	3077	0.23
3	A'	3092	3057	0.94
4	A'	2299	2273	40.53
5	A'	1438	1422	1.22
6	A'	1338	1323	1.83
7	A'	1198	1184	0.24
8	A'	1095	1083	0.21
9	A'	1004	993	4.79
10	A'	970	959	28.80
11	A'	798	789	2.70
12	A'	741	732	1.94
13	A'	518	513	0.51
14	A'	202	200	3.90
15	A"	3184	3148	0.31
16	A"	3089	3054	3.35
17	A"	1380	1365	8.70
18	A"	1136	1123	0.92
19	A"	1042	1030	2.74
20	A"	1016	1004	6.44
21	A"	896	886	1.28
22	A"	796	787	7.97
23	A"	534	528	0.32
24	A"	205	202	2.27

Atom	x (Å)	y (Å)	z (Å)
H1	0.333	2.029	1.274
H2	0.333	2.029	-1.274
H3	-1.129	0.892	-1.263
H4	-1.129	0.892	1.263
H5	1.674	0.340	0.000
C6	0.582	0.218	0.000
N7	-0.232	-2.243	0.000
C8	0.139	-1.135	0.000
C9	-0.232	1.252	0.744
C10	-0.232	1.252	-0.744

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5483	3.1414	1.8523	2.5050	2.2277	4.4938	3.4164	1.0971	2.2354
H2	2.5483		1.8523	3.1414	2.5050	2.2277	4.4938	3.4164	2.2354	1.0971
H3	3.1414	1.8523		2.5261	3.1239	2.2306	3.4971	2.7041	2.2280	1.0970
H4	1.8523	3.1414	2.5261		3.1239	2.2306	3.4971	2.7041	1.0970	2.2280
H5	2.5050	2.5050	3.1239	3.1239		1.0992	3.2103	2.1289	2.2407	2.2407
C6	2.2277	2.2277	2.2306	2.2306	1.0992		2.5928	1.4241	1.5116	1.5116
N7	4.4938	4.4938	3.4971	3.4971	3.2103	2.5928		1.1687	3.5739	3.5739
C8	3.4164	3.4164	2.7041	2.7041	2.1289	1.4241	1.1687		2.5280	2.5280
C9	1.0971	2.2354	2.2280	1.0970	2.2407	1.5116	3.5739	2.5280		1.4886
C10	2.2354	1.0971	1.0970	2.2280	2.2407	1.5116	3.5739	2.5280	1.4886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.180	H1	C9	C6	116.394
H1	C9	C10	118.879	H2	C10	H3	115.180
H2	C10	C6	116.394	H2	C10	C9	118.879
H3	C10	C6	116.642	H3	C10	C9	118.222
H4	C9	C6	116.642	H4	C9	C10	118.222
H5	C6	C8	114.445	H5	C6	C9	117.363
H5	C6	C10	117.363	C6	C8	N7	179.599
C6	C9	C10	60.501	C6	C10	C9	60.501
C8	C6	C9	118.859	C8	C6	C10	118.859
C9	C6	C10	58.997

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: LSDA/aug-cc-pVDZ

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	-0.492
2	H	-0.492
3	H	-0.489
4	H	-0.489
5	H	-0.455
6	C	1.236
7	N	-0.085
8	C	-0.607
9	C	0.937
10	C	0.937

	x	y	z	Total
	0.927	4.348	0.000	4.446
CHELPG
AIM
ESP

	x	y	z
x	6.531	0.269	0.000
y	0.269	10.165	0.000
z	0.000	0.000	6.814

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)