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	hartrees
Energy at 0K	-209.878318
Energy at 298.15K	-209.883451
Nuclear repulsion energy	146.488872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3166	2.48
2	A'	3102	3084	0.47
3	A'	3081	3063	2.36
4	A'	2267	2254	27.34
5	A'	1432	1423	0.64
6	A'	1326	1318	0.34
7	A'	1187	1180	0.53
8	A'	1093	1087	0.46
9	A'	1013	1008	4.45
10	A'	954	949	21.52
11	A'	790	786	1.84
12	A'	737	733	2.48
13	A'	514	511	0.95
14	A'	205	204	2.62
15	A"	3171	3153	0.31
16	A"	3077	3059	7.41
17	A"	1385	1377	3.61
18	A"	1147	1140	0.62
19	A"	1053	1047	2.47
20	A"	1025	1019	5.75
21	A"	875	870	0.93
22	A"	797	792	7.10
23	A"	532	529	0.14
24	A"	207	206	1.64

Atom	x (Å)	y (Å)	z (Å)
H1	0.341	2.044	1.281
H2	0.341	2.044	-1.281
H3	-1.136	0.921	-1.270
H4	-1.136	0.921	1.270
H5	1.677	0.336	0.000
C6	0.582	0.218	0.000
N7	-0.232	-2.270	0.000
C8	0.139	-1.153	0.000
C9	-0.232	1.270	0.752
C10	-0.232	1.270	-0.752

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5627	3.1550	1.8555	2.5185	2.2432	4.5359	3.4501	1.0990	2.2499
H2	2.5627		1.8555	3.1550	2.5185	2.2432	4.5359	3.4501	2.2499	1.0990
H3	3.1550	1.8555		2.5409	3.1413	2.2495	3.5508	2.7460	2.2425	1.0987
H4	1.8555	3.1550	2.5409		3.1413	2.2495	3.5508	2.7460	1.0987	2.2425
H5	2.5185	2.5185	3.1413	3.1413		1.1006	3.2299	2.1408	2.2545	2.2545
C6	2.2432	2.2432	2.2495	2.2495	1.1006		2.6179	1.4416	1.5282	1.5282
N7	4.5359	4.5359	3.5508	3.5508	3.2299	2.6179		1.1763	3.6184	3.6184
C8	3.4501	3.4501	2.7460	2.7460	2.1408	1.4416	1.1763		2.5642	2.5642
C9	1.0990	2.2499	2.2425	1.0987	2.2545	1.5282	3.6184	2.5642		1.5041
C10	2.2499	1.0990	1.0987	2.2425	2.2545	1.5282	3.6184	2.5642	1.5041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.190	H1	C9	C6	116.318
H1	C9	C10	118.792	H2	C10	H3	115.190
H2	C10	C6	116.318	H2	C10	C9	118.792
H3	C10	C6	116.874	H3	C10	C9	118.153
H4	C9	C6	116.874	H4	C9	C10	118.153
H5	C6	C8	114.054	H5	C6	C9	117.174
H5	C6	C10	117.174	C6	C8	N7	179.538
C6	C9	C10	60.520	C6	C10	C9	60.520
C8	C6	C9	119.380	C8	C6	C10	119.380
C9	C6	C10	58.960

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: PBEPBE/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	0.051
2	H	0.051
3	H	0.059
4	H	0.059
5	H	0.051
6	C	-0.108
7	N	-0.122
8	C	-0.027
9	C	-0.007
10	C	-0.007

	x	y	z	Total
	0.805	3.926	0.000	4.008
CHELPG
AIM
ESP

	x	y	z
x	5.482	0.437	0.000
y	0.437	8.882	0.000
z	0.000	0.000	5.535

<r²>	115.441
(<r²>)^1/2	10.744

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)