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	hartrees
Energy at 0K	-210.046014
Energy at 298.15K	-210.051309
HF Energy	-210.046014
Nuclear repulsion energy	147.991310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3115	2.01
2	A'	3221	3051	0.10
3	A'	3194	3025	1.80
4	A'	2429	2300	31.22
5	A'	1540	1458	0.61
6	A'	1410	1335	0.50
7	A'	1246	1180	1.39
8	A'	1152	1091	0.81
9	A'	1087	1029	5.41
10	A'	998	945	26.13
11	A'	825	782	2.16
12	A'	778	736	2.87
13	A'	542	514	0.46
14	A'	213	202	3.94
15	A"	3279	3105	0.50
16	A"	3191	3022	4.70
17	A"	1490	1411	3.40
18	A"	1211	1147	0.57
19	A"	1122	1063	2.09
20	A"	1099	1041	7.14
21	A"	952	902	0.95
22	A"	841	797	8.73
23	A"	564	534	0.88
24	A"	219	207	2.53

Atom	x (Å)	y (Å)	z (Å)
H1	-1.498	-1.520	1.156
H2	-1.498	-1.520	-1.156
H3	0.352	-1.430	-1.150
H4	0.352	-1.430	1.150
H5	-1.547	0.783	0.000
C6	-0.606	0.236	0.000
N7	1.596	1.519	0.000
C8	0.595	0.948	0.000
C9	-0.606	-1.052	0.810
C10	-0.606	-1.052	-0.810

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.3122	2.9576	1.8522	2.5778	2.2841	4.4882	3.4364	1.0652	2.2089
H2	2.3122		1.8522	2.9576	2.5778	2.2841	4.4882	3.4364	2.2089	1.0652
H3	2.9576	1.8522		2.2994	3.1353	2.2402	3.4010	2.6530	2.2138	1.0851
H4	1.8522	2.9576	2.2994		3.1353	2.2402	3.4010	2.6530	1.0851	2.2138
H5	2.5778	2.5778	3.1353	3.1353		1.0885	3.2283	2.1485	2.2155	2.2155
C6	2.2841	2.2841	2.2402	2.2402	1.0885		2.5483	1.3960	1.5214	1.5214
N7	4.4882	4.4882	3.4010	3.4010	3.2283	2.5483		1.1524	3.4802	3.4802
C8	3.4364	3.4364	2.6530	2.6530	2.1485	1.3960	1.1524		2.4693	2.4693
C9	1.0652	2.2089	2.2138	1.0851	2.2155	1.5214	3.4802	2.4693		1.6194
C10	2.2089	1.0652	1.0851	2.2138	2.2155	1.5214	3.4802	2.4693	1.6194

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	118.936	H1	C9	C6	123.058
H1	C9	C10	108.977	H2	C10	H3	118.936
H2	C10	C6	123.058	H2	C10	C9	108.977
H3	C10	C6	117.536	H3	C10	C9	108.260
H4	C9	C6	117.536	H4	C9	C10	108.260
H5	C6	C8	119.183	H5	C6	C9	115.172
H5	C6	C10	115.172	C6	C8	N7	179.016
C6	C9	C10	57.844	C6	C10	C9	57.844
C8	C6	C9	115.575	C8	C6	C10	115.575
C9	C6	C10	64.311

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: M06-2X/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	0.197
2	H	0.197
3	H	0.208
4	H	0.208
5	H	0.226
6	C	-0.218
7	N	-0.462
8	C	0.322
9	C	-0.339
10	C	-0.339

	x	y	z	Total
	0.858	4.077	0.000	4.166
CHELPG
AIM
ESP

	x	y	z
x	5.051	0.492	0.000
y	0.492	8.138	0.000
z	0.000	0.000	5.070

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)