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	hartrees
Energy at 0K	-210.053070
Energy at 298.15K	-210.058264
HF Energy	-210.053070
Nuclear repulsion energy	147.382923

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3144	10.90
2	A'	3114	3069	2.02
3	A'	3093	3049	5.88
4	A'	2272	2240	29.74
5	A'	1473	1452	0.87
6	A'	1352	1333	0.26
7	A'	1194	1177	0.89
8	A'	1117	1101	0.42
9	A'	1035	1021	7.49
10	A'	953	939	23.29
11	A'	802	791	1.78
12	A'	745	734	3.43
13	A'	524	517	0.90
14	A'	208	205	3.34
15	A"	3175	3130	0.17
16	A"	3090	3046	16.76
17	A"	1443	1422	3.62
18	A"	1177	1161	0.77
19	A"	1081	1066	2.50
20	A"	1055	1040	7.24
21	A"	878	866	0.20
22	A"	814	802	8.96
23	A"	543	535	0.41
24	A"	209	206	2.02

Atom	x (Å)	y (Å)	z (Å)
H1	0.333	2.029	1.274
H2	0.333	2.029	-1.274
H3	-1.124	0.916	-1.262
H4	-1.124	0.916	1.262
H5	1.663	0.336	0.000
C6	0.582	0.216	0.000
N7	-0.232	-2.254	0.000
C8	0.140	-1.151	0.000
C9	-0.232	1.264	0.749
C10	-0.232	1.264	-0.749

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5471	3.1288	1.8339	2.5013	2.2299	4.5040	3.4307	1.0864	2.2356
H2	2.5471		1.8339	3.1288	2.5013	2.2299	4.5040	3.4307	2.2356	1.0864
H3	3.1288	1.8339		2.5231	3.1139	2.2346	3.5269	2.7316	2.2273	1.0859
H4	1.8339	3.1288	2.5231		3.1139	2.2346	3.5269	2.7316	1.0859	2.2273
H5	2.5013	2.5013	3.1139	3.1139		1.0875	3.2087	2.1281	2.2388	2.2388
C6	2.2299	2.2299	2.2346	2.2346	1.0875		2.6001	1.4360	1.5238	1.5238
N7	4.5040	4.5040	3.5269	3.5269	3.2087	2.6001		1.1642	3.5965	3.5965
C8	3.4307	3.4307	2.7316	2.7316	2.1281	1.4360	1.1642		2.5550	2.5550
C9	1.0864	2.2356	2.2273	1.0859	2.2388	1.5238	3.5965	2.5550		1.4988
C10	2.2356	1.0864	1.0859	2.2273	2.2388	1.5238	3.5965	2.5550	1.4988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.050	H1	C9	C6	116.406
H1	C9	C10	118.900	H2	C10	H3	115.050
H2	C10	C6	116.406	H2	C10	C9	118.900
H3	C10	C6	116.948	H3	C10	C9	118.128
H4	C9	C6	116.948	H4	C9	C10	118.128
H5	C6	C8	114.209	H5	C6	C9	117.127
H5	C6	C10	117.127	C6	C8	N7	179.116
C6	C9	C10	60.508	C6	C10	C9	60.508
C8	C6	C9	119.292	C8	C6	C10	119.292
C9	C6	C10	58.983

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B97D3/6-311G**

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
1	H	0.140
2	H	0.140
3	H	0.152
4	H	0.152
5	H	0.161
6	C	-0.171
7	N	-0.255
8	C	0.089
9	C	-0.204
10	C	-0.204

	x	y	z	Total
	0.857	4.128	0.000	4.216
CHELPG
AIM
ESP

	x	y	z
x	5.559	0.409	0.000
y	0.409	9.071	0.000
z	0.000	0.000	5.674

<r²>	114.485
(<r²>)^1/2	10.700

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B97D3/6-311G**

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)