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	hartrees
Energy at 0K	-209.917984
Energy at 298.15K	-209.923273
HF Energy	-209.917984
Nuclear repulsion energy	147.831086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3132	2.63
2	A'	3208	3063	0.20
3	A'	3181	3037	2.87
4	A'	2375	2268	43.38
5	A'	1517	1449	0.83
6	A'	1394	1331	0.49
7	A'	1236	1180	1.02
8	A'	1144	1093	0.56
9	A'	1075	1026	7.02
10	A'	989	944	30.01
11	A'	822	785	2.71
12	A'	768	734	3.96
13	A'	536	512	0.83
14	A'	214	204	3.85
15	A"	3268	3120	0.21
16	A"	3177	3034	8.12
17	A"	1472	1405	4.66
18	A"	1204	1149	0.87
19	A"	1114	1063	1.46
20	A"	1092	1043	9.36
21	A"	928	886	1.10
22	A"	839	801	10.13
23	A"	558	532	0.52
24	A"	217	207	2.34

Atom	x (Å)	y (Å)	z (Å)
H1	-1.496	-1.522	1.158
H2	-1.496	-1.522	-1.158
H3	0.355	-1.432	-1.152
H4	0.355	-1.432	1.152
H5	-1.546	0.780	0.000
C6	-0.604	0.234	0.000
N7	1.591	1.526	0.000
C8	0.592	0.948	0.000
C9	-0.604	-1.054	0.811
C10	-0.604	-1.054	-0.811

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.3156	2.9613	1.8533	2.5779	2.2853	4.4908	3.4358	1.0657	2.2119
H2	2.3156		1.8533	2.9613	2.5779	2.2853	4.4908	3.4358	2.2119	1.0657
H3	2.9613	1.8533		2.3037	3.1365	2.2415	3.4072	2.6553	2.2172	1.0857
H4	1.8533	2.9613	2.3037		3.1365	2.2415	3.4072	2.6553	1.0857	2.2172
H5	2.5779	2.5779	3.1365	3.1365		1.0891	3.2249	2.1447	2.2160	2.2160
C6	2.2853	2.2853	2.2415	2.2415	1.0891		2.5471	1.3927	1.5224	1.5224
N7	4.4908	4.4908	3.4072	3.4072	3.2249	2.5471		1.1544	3.4835	3.4835
C8	3.4358	3.4358	2.6553	2.6553	2.1447	1.3927	1.1544		2.4692	2.4692
C9	1.0657	2.2119	2.2172	1.0857	2.2160	1.5224	3.4835	2.4692		1.6223
C10	2.2119	1.0657	1.0857	2.2172	2.2160	1.5224	3.4835	2.4692	1.6223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	118.962	H1	C9	C6	123.040
H1	C9	C10	108.984	H2	C10	H3	118.962
H2	C10	C6	123.040	H2	C10	C9	108.984
H3	C10	C6	117.526	H3	C10	C9	108.290
H4	C9	C6	117.526	H4	C9	C10	108.290
H5	C6	C8	119.074	H5	C6	C9	115.103
H5	C6	C10	115.103	C6	C8	N7	179.208
C6	C9	C10	57.806	C6	C10	C9	57.806
C8	C6	C9	115.709	C8	C6	C10	115.709
C9	C6	C10	64.389

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: HSEh1PBE/6-31+G**

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	0.185
2	H	0.185
3	H	0.195
4	H	0.195
5	H	0.209
6	C	0.149
7	N	-0.487
8	C	0.066
9	C	-0.348
10	C	-0.348

	x	y	z	Total
	0.907	4.363	0.000	4.457
CHELPG
AIM
ESP

	x	y	z
x	5.750	0.363	0.000
y	0.363	9.363	0.000
z	0.000	0.000	5.975

<r²>	114.230
(<r²>)^1/2	10.688

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)