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	hartrees
Energy at 0K	-208.945261
Energy at 298.15K	-208.950407
Nuclear repulsion energy	147.756887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3155	0.07
2	A'	3104	3070	0.19
3	A'	3085	3051	0.68
4	A'	2315	2289	32.16
5	A'	1431	1416	0.74
6	A'	1329	1314	2.03
7	A'	1194	1181	0.20
8	A'	1090	1078	0.32
9	A'	1008	997	3.87
10	A'	972	961	27.94
11	A'	799	790	2.55
12	A'	740	732	1.89
13	A'	520	515	0.76
14	A'	204	201	2.80
15	A"	3178	3143	0.35
16	A"	3082	3048	2.64
17	A"	1360	1345	8.44
18	A"	1134	1121	0.78
19	A"	1041	1029	2.28
20	A"	1015	1004	8.14
21	A"	903	893	1.21
22	A"	793	784	8.09
23	A"	540	534	0.18
24	A"	207	205	1.60

Atom	x (Å)	y (Å)	z (Å)
H1	0.333	2.032	1.276
H2	0.333	2.032	-1.276
H3	-1.132	0.890	-1.264
H4	-1.132	0.890	1.264
H5	1.678	0.340	0.000
C6	0.583	0.219	0.000
N7	-0.233	-2.245	0.000
C8	0.140	-1.136	0.000
C9	-0.233	1.252	0.744
C10	-0.233	1.252	-0.744

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5511	3.1460	1.8571	2.5096	2.2305	4.4984	3.4204	1.0999	2.2375
H2	2.5511		1.8571	3.1460	2.5096	2.2305	4.4984	3.4204	2.2375	1.0999
H3	3.1460	1.8571		2.5278	3.1296	2.2330	3.4974	2.7055	2.2298	1.1000
H4	1.8571	3.1460	2.5278		3.1296	2.2330	3.4974	2.7055	1.1000	2.2298
H5	2.5096	2.5096	3.1296	3.1296		1.1021	3.2145	2.1318	2.2440	2.2440
C6	2.2305	2.2305	2.2330	2.2330	1.1021		2.5953	1.4256	1.5117	1.5117
N7	4.4984	4.4984	3.4974	3.4974	3.2145	2.5953		1.1697	3.5752	3.5752
C8	3.4204	3.4204	2.7055	2.7055	2.1318	1.4256	1.1697		2.5291	2.5291
C9	1.0999	2.2375	2.2298	1.1000	2.2440	1.5117	3.5752	2.5291		1.4882
C10	2.2375	1.0999	1.1000	2.2298	2.2440	1.5117	3.5752	2.5291	1.4882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.167	H1	C9	C6	116.429
H1	C9	C10	118.892	H2	C10	H3	115.167
H2	C10	C6	116.429	H2	C10	C9	118.892
H3	C10	C6	116.636	H3	C10	C9	118.199
H4	C9	C6	116.636	H4	C9	C10	118.199
H5	C6	C8	114.389	H5	C6	C9	117.443
H5	C6	C10	117.443	C6	C8	N7	179.491
C6	C9	C10	60.513	C6	C10	C9	60.513
C8	C6	C9	118.833	C8	C6	C10	118.833
C9	C6	C10	58.975

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: LSDA/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	0.085
2	H	0.085
3	H	0.094
4	H	0.094
5	H	0.090
6	C	-0.131
7	N	-0.079
8	C	-0.076
9	C	-0.081
10	C	-0.081

	x	y	z	Total
	0.843	3.981	0.000	4.069
CHELPG
AIM
ESP

	x	y	z
x	5.467	0.457	0.000
y	0.457	8.741	0.000
z	0.000	0.000	5.492

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: LSDA/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)