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	hartrees
Energy at 0K	-208.835115
Energy at 298.15K	-208.840672
Nuclear repulsion energy	148.822815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3072	19.33
2	A'	3348	3028	2.01
3	A'	3305	2989	8.25
4	A'	2590	2343	41.22
5	A'	1651	1493	0.41
6	A'	1510	1366	1.13
7	A'	1305	1181	1.77
8	A'	1236	1118	1.08
9	A'	1184	1071	2.74
10	A'	1021	924	29.48
11	A'	871	788	3.27
12	A'	806	729	9.83
13	A'	583	528	0.97
14	A'	237	215	5.19
15	A"	3382	3058	0.22
16	A"	3297	2982	19.65
17	A"	1601	1448	2.89
18	A"	1313	1187	0.72
19	A"	1230	1112	0.50
20	A"	1207	1092	6.20
21	A"	1009	913	1.67
22	A"	893	808	11.80
23	A"	615	556	1.81
24	A"	240	217	3.33

Atom	x (Å)	y (Å)	z (Å)
H1	-1.768	1.019	1.262
H2	-1.768	1.019	-1.262
H3	-1.252	-0.715	-1.254
H4	-1.252	-0.715	1.254
H5	0.281	1.654	0.000
C6	0.000	0.619	0.000
N7	2.004	-1.002	0.000
C8	1.127	-0.289	0.000
C9	-1.253	0.231	0.745
C10	-1.253	0.231	-0.745

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5232	3.0982	1.8090	2.4891	2.2087	4.4614	3.4181	1.0742	2.2164
H2	2.5232		1.8090	3.0982	2.4891	2.2087	4.4614	3.4181	2.2164	1.0742
H3	3.0982	1.8090		2.5072	3.0877	2.2170	3.5003	2.7223	2.2108	1.0738
H4	1.8090	3.0982	2.5072		3.0877	2.2170	3.5003	2.7223	1.0738	2.2108
H5	2.4891	2.4891	3.0877	3.0877		1.0734	3.1659	2.1191	2.2213	2.2213
C6	2.2087	2.2087	2.2170	2.2170	1.0734		2.5771	1.4468	1.5079	1.5079
N7	4.4614	4.4614	3.5003	3.5003	3.1659	2.5771		1.1303	3.5608	3.5608
C8	3.4181	3.4181	2.7223	2.7223	2.1191	1.4468	1.1303		2.5471	2.5471
C9	1.0742	2.2164	2.2108	1.0738	2.2213	1.5079	3.5608	2.5471		1.4896
C10	2.2164	1.0742	1.0738	2.2108	2.2213	1.5079	3.5608	2.5471	1.4896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.744	H1	C9	C6	116.594
H1	C9	C10	118.758	H2	C10	H3	114.744
H2	C10	C6	116.594	H2	C10	C9	118.758
H3	C10	C6	117.360	H3	C10	C9	118.285
H4	C9	C6	117.360	H4	C9	C10	118.285
H5	C6	C8	113.630	H5	C6	C9	117.763
H5	C6	C10	117.763	C6	C8	N7	179.705
C6	C9	C10	60.402	C6	C10	C9	60.402
C8	C6	C9	119.074	C8	C6	C10	119.074
C9	C6	C10	59.195

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: HF/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	CHELPG	ESP
1	H	0.246	0.117	0.164
2	H	0.246	0.117	0.164
3	H	0.253	0.126	0.181
4	H	0.253	0.126	0.181
5	H	0.266	0.128	0.184
6	C	-0.276	-0.136	-0.198
7	N	-0.340	-0.522	-0.497
8	C	0.176	0.431	0.411
9	C	-0.412	-0.194	-0.295
10	C	-0.412	-0.194	-0.295

	x	y	z	Total
	-3.739	2.394	0.000	4.440
CHELPG
AIM
ESP	-3.722	2.403	0.000	4.430

	x	y	z
x	7.402	-1.196	0.000
y	-1.196	5.728	0.000
z	0.000	0.000	5.284

<r²>	113.282
(<r²>)^1/2	10.643

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)