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	hartrees
Energy at 0K	-209.866465
Energy at 298.15K	-209.871611
Nuclear repulsion energy	146.643020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3195	3150	4.77
2	A'	3114	3070	0.96
3	A'	3102	3058	3.27
4	A'	2273	2240	29.15
5	A'	1478	1457	0.75
6	A'	1355	1336	0.24
7	A'	1204	1187	1.02
8	A'	1115	1099	0.53
9	A'	1036	1021	6.56
10	A'	961	947	23.78
11	A'	800	789	1.79
12	A'	745	735	2.51
13	A'	518	511	0.75
14	A'	208	205	3.28
15	A"	3182	3136	0.20
16	A"	3100	3055	9.84
17	A"	1444	1423	3.36
18	A"	1174	1158	0.66
19	A"	1076	1061	3.02
20	A"	1047	1032	7.06
21	A"	881	868	0.09
22	A"	811	799	8.33
23	A"	537	530	0.57
24	A"	209	206	2.10

Atom	x (Å)	y (Å)	z (Å)
H1	0.341	2.038	1.280
H2	0.341	2.038	-1.280
H3	-1.131	0.929	-1.268
H4	-1.131	0.929	1.268
H5	1.669	0.336	0.000
C6	0.580	0.216	0.000
N7	-0.231	-2.271	0.000
C8	0.137	-1.154	0.000
C9	-0.231	1.271	0.751
C10	-0.231	1.271	-0.751

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5597	3.1450	1.8432	2.5096	2.2395	4.5312	3.4453	1.0936	2.2448
H2	2.5597		1.8432	3.1450	2.5096	2.2395	4.5312	3.4453	2.2448	1.0936
H3	3.1450	1.8432		2.5369	3.1307	2.2465	3.5577	2.7488	2.2369	1.0931
H4	1.8432	3.1450	2.5369		3.1307	2.2465	3.5577	2.7488	1.0931	2.2369
H5	2.5096	2.5096	3.1307	3.1307		1.0952	3.2260	2.1375	2.2468	2.2468
C6	2.2395	2.2395	2.2465	2.2465	1.0952		2.6159	1.4402	1.5281	1.5281
N7	4.5312	4.5312	3.5577	3.5577	3.2260	2.6159		1.1757	3.6204	3.6204
C8	3.4453	3.4453	2.7488	2.7488	2.1375	1.4402	1.1757		2.5651	2.5651
C9	1.0936	2.2448	2.2369	1.0931	2.2468	1.5281	3.6204	2.5651		1.5014
C10	2.2448	1.0936	1.0931	2.2369	2.2468	1.5281	3.6204	2.5651	1.5014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.901	H1	C9	C6	116.363
H1	C9	C10	118.938	H2	C10	H3	114.901
H2	C10	C6	116.363	H2	C10	C9	118.938
H3	C10	C6	117.002	H3	C10	C9	118.270
H4	C9	C6	117.002	H4	C9	C10	118.270
H5	C6	C8	114.245	H5	C6	C9	116.883
H5	C6	C10	116.883	C6	C8	N7	179.714
C6	C9	C10	60.576	C6	C10	C9	60.576
C8	C6	C9	119.545	C8	C6	C10	119.545
C9	C6	C10	58.849

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: PBEPBE/6-31G*

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	0.186
2	H	0.186
3	H	0.197
4	H	0.197
5	H	0.208
6	C	-0.219
7	N	-0.469
8	C	0.354
9	C	-0.320
10	C	-0.320

	x	y	z	Total
	0.829	4.084	0.000	4.167
CHELPG
AIM
ESP

	x	y	z
x	5.169	0.522	0.000
y	0.522	8.708	0.000
z	0.000	0.000	5.193

<r²>	115.262
(<r²>)^1/2	10.736

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)