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	hartrees
Energy at 0K	-210.069942
Energy at 298.15K	-210.075201
Nuclear repulsion energy	147.407010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3146	2.17
2	A'	3183	3071	0.32
3	A'	3156	3046	2.49
4	A'	2362	2279	32.07
5	A'	1486	1434	0.53
6	A'	1373	1325	0.53
7	A'	1222	1179	0.68
8	A'	1129	1089	0.64
9	A'	1056	1019	3.83
10	A'	979	945	23.81
11	A'	813	784	2.40
12	A'	760	733	3.47
13	A'	531	512	0.74
14	A'	213	205	3.20
15	A"	3248	3134	0.31
16	A"	3152	3041	7.04
17	A"	1434	1384	4.15
18	A"	1185	1143	0.65
19	A"	1095	1057	1.96
20	A"	1067	1030	6.63
21	A"	916	884	1.24
22	A"	824	795	8.12
23	A"	552	532	0.40
24	A"	215	208	2.01

Atom	x (Å)	y (Å)	z (Å)
H1	-1.781	1.034	1.274
H2	-1.781	1.034	-1.274
H3	-1.258	-0.732	-1.262
H4	-1.258	-0.732	1.262
H5	0.277	1.675	0.000
C6	0.000	0.618	0.000
N7	2.029	-1.011	0.000
C8	1.125	-0.279	0.000
C9	-1.263	0.230	0.748
C10	-1.263	0.230	-0.748

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5475	3.1346	1.8421	2.5039	2.2289	4.5079	3.4336	1.0915	2.2366
H2	2.5475		1.8421	3.1346	2.5039	2.2289	4.5079	3.4336	2.2366	1.0915
H3	3.1346	1.8421		2.5249	3.1216	2.2359	3.5320	2.7340	2.2289	1.0913
H4	1.8421	3.1346	2.5249		3.1216	2.2359	3.5320	2.7340	1.0913	2.2289
H5	2.5039	2.5039	3.1216	3.1216		1.0927	3.2070	2.1300	2.2401	2.2401
C6	2.2289	2.2289	2.2359	2.2359	1.0927		2.6021	1.4386	1.5181	1.5181
N7	4.5079	4.5079	3.5320	3.5320	3.2070	2.6021		1.1635	3.5966	3.5966
C8	3.4336	3.4336	2.7340	2.7340	2.1300	1.4386	1.1635		2.5530	2.5530
C9	1.0915	2.2366	2.2289	1.0913	2.2401	1.5181	3.5966	2.5530		1.4960
C10	2.2366	1.0915	1.0913	2.2289	2.2401	1.5181	3.5966	2.5530	1.4960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.117	H1	C9	C6	116.374
H1	C9	C10	118.798	H2	C10	H3	115.117
H2	C10	C6	116.374	H2	C10	C9	118.798
H3	C10	C6	116.999	H3	C10	C9	118.128
H4	C9	C6	116.999	H4	C9	C10	118.128
H5	C6	C8	113.900	H5	C6	C9	117.263
H5	C6	C10	117.263	C6	C8	N7	179.601
C6	C9	C10	60.480	C6	C10	C9	60.480
C8	C6	C9	119.396	C8	C6	C10	119.396
C9	C6	C10	59.040

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B3PW91/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	0.065
2	H	0.065
3	H	0.073
4	H	0.073
5	H	0.069
6	C	-0.131
7	N	-0.145
8	C	-0.008
9	C	-0.030
10	C	-0.030

	x	y	z	Total
	-3.478	2.194	0.000	4.112
CHELPG
AIM
ESP

<r²>	114.291
(<r²>)^1/2	10.691

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)