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	hartrees
Energy at 0K	-209.920554
Energy at 298.15K	-209.925723
Nuclear repulsion energy	147.095424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3148	4.76
2	A'	3099	3071	0.62
3	A'	3081	3053	3.18
4	A'	2265	2245	29.11
5	A'	1452	1439	0.97
6	A'	1339	1327	0.53
7	A'	1191	1180	0.66
8	A'	1104	1094	0.36
9	A'	1021	1012	8.74
10	A'	952	944	23.54
11	A'	794	786	2.01
12	A'	741	734	3.06
13	A'	520	516	0.94
14	A'	208	206	3.18
15	A"	3163	3134	0.20
16	A"	3078	3050	10.26
17	A"	1418	1405	5.47
18	A"	1160	1150	0.81
19	A"	1066	1057	2.63
20	A"	1039	1030	8.22
21	A"	871	863	0.31
22	A"	806	798	9.06
23	A"	540	535	0.35
24	A"	210	208	1.85

Atom	x (Å)	y (Å)	z (Å)
H1	0.340	2.032	1.277
H2	0.340	2.032	-1.277
H3	-1.128	0.923	-1.265
H4	-1.128	0.923	1.265
H5	1.665	0.333	0.000
C6	0.580	0.214	0.000
N7	-0.231	-2.260	0.000
C8	0.136	-1.152	0.000
C9	-0.231	1.267	0.750
C10	-0.231	1.267	-0.750

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5541	3.1380	1.8403	2.5050	2.2352	4.5146	3.4366	1.0906	2.2411
H2	2.5541		1.8403	3.1380	2.5050	2.2352	4.5146	3.4366	2.2411	1.0906
H3	3.1380	1.8403		2.5293	3.1229	2.2407	3.5411	2.7395	2.2325	1.0901
H4	1.8403	3.1380	2.5293		3.1229	2.2407	3.5411	2.7395	1.0901	2.2325
H5	2.5050	2.5050	3.1229	3.1229		1.0921	3.2121	2.1309	2.2428	2.2428
C6	2.2352	2.2352	2.2407	2.2407	1.0921		2.6029	1.4353	1.5261	1.5261
N7	4.5146	4.5146	3.5411	3.5411	3.2121	2.6029		1.1677	3.6058	3.6058
C8	3.4366	3.4366	2.7395	2.7395	2.1309	1.4353	1.1677		2.5586	2.5586
C9	1.0906	2.2411	2.2325	1.0901	2.2428	1.5261	3.6058	2.5586		1.5007
C10	2.2411	1.0906	1.0901	2.2325	2.2428	1.5261	3.6058	2.5586	1.5007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.113	H1	C9	C6	116.357
H1	C9	C10	118.876	H2	C10	H3	115.113
H2	C10	C6	116.357	H2	C10	C9	118.876
H3	C10	C6	116.859	H3	C10	C9	118.150
H4	C9	C6	116.859	H4	C9	C10	118.150
H5	C6	C8	114.253	H5	C6	C9	116.901
H5	C6	C10	116.901	C6	C8	N7	179.653
C6	C9	C10	60.549	C6	C10	C9	60.549
C8	C6	C9	119.504	C8	C6	C10	119.504
C9	C6	C10	58.902

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: PBEPBE/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	0.152
2	H	0.152
3	H	0.163
4	H	0.163
5	H	0.173
6	C	-0.206
7	N	-0.239
8	C	0.090
9	C	-0.225
10	C	-0.225

	x	y	z	Total
	0.849	4.102	0.000	4.189
CHELPG
AIM
ESP

	x	y	z
x	5.586	0.411	0.000
y	0.411	9.123	0.000
z	0.000	0.000	5.699

<r²>	114.944
(<r²>)^1/2	10.721

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

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

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)