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	hartrees
Energy at 0K	-210.110072
Energy at 298.15K	-210.115350
Nuclear repulsion energy	147.722298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3146	3.35
2	A'	3209	3076	0.33
3	A'	3179	3046	3.16
4	A'	2366	2268	39.82
5	A'	1505	1443	0.88
6	A'	1385	1328	0.43
7	A'	1230	1179	0.93
8	A'	1136	1089	0.47
9	A'	1059	1015	4.82
10	A'	982	941	25.41
11	A'	815	781	2.56
12	A'	761	730	3.49
13	A'	533	511	0.49
14	A'	212	203	4.27
15	A"	3269	3133	0.27
16	A"	3175	3042	8.50
17	A"	1459	1399	4.45
18	A"	1192	1142	0.75
19	A"	1100	1054	2.30
20	A"	1073	1029	5.32
21	A"	919	881	1.39
22	A"	828	793	8.14
23	A"	551	528	0.52
24	A"	214	205	2.65

Atom	x (Å)	y (Å)	z (Å)
H1	0.336	2.026	1.270
H2	0.336	2.026	-1.270
H3	-1.124	0.914	-1.260
H4	-1.124	0.914	1.260
H5	1.662	0.332	0.000
C6	0.580	0.219	0.000
N7	-0.230	-2.250	0.000
C8	0.135	-1.148	0.000
C9	-0.230	1.259	0.747
C10	-0.230	1.259	-0.747

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5405	3.1258	1.8353	2.4989	2.2229	4.4966	3.4252	1.0872	2.2313
H2	2.5405		1.8353	3.1258	2.4989	2.2229	4.4966	3.4252	2.2313	1.0872
H3	3.1258	1.8353		2.5203	3.1125	2.2301	3.5207	2.7248	2.2243	1.0868
H4	1.8353	3.1258	2.5203		3.1125	2.2301	3.5207	2.7248	1.0868	2.2243
H5	2.4989	2.4989	3.1125	3.1125		1.0881	3.2005	2.1265	2.2359	2.2359
C6	2.2229	2.2229	2.2301	2.2301	1.0881		2.5977	1.4373	1.5158	1.5158
N7	4.4966	4.4966	3.5207	3.5207	3.2005	2.5977		1.1604	3.5879	3.5879
C8	3.4252	3.4252	2.7248	2.7248	2.1265	1.4373	1.1604		2.5473	2.5473
C9	1.0872	2.2313	2.2243	1.0868	2.2359	1.5158	3.5879	2.5473		1.4945
C10	2.2313	1.0872	1.0868	2.2243	2.2359	1.5158	3.5879	2.5473	1.4945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.170	H1	C9	C6	116.326
H1	C9	C10	118.754	H2	C10	H3	115.170
H2	C10	C6	116.326	H2	C10	C9	118.754
H3	C10	C6	116.974	H3	C10	C9	118.160
H4	C9	C6	116.974	H4	C9	C10	118.160
H5	C6	C8	113.997	H5	C6	C9	117.385
H5	C6	C10	117.385	C6	C8	N7	179.698
C6	C9	C10	60.466	C6	C10	C9	60.466
C8	C6	C9	119.186	C8	C6	C10	119.186
C9	C6	C10	59.069

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: mPW1PW91/aug-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	-0.431
2	H	-0.431
3	H	-0.425
4	H	-0.425
5	H	-0.407
6	C	1.153
7	N	-0.259
8	C	-0.545
9	C	0.885
10	C	0.885

	x	y	z	Total
	0.905	4.338	0.000	4.432
CHELPG
AIM
ESP

	x	y	z
x	6.250	0.217	0.000
y	0.217	9.669	0.000
z	0.000	0.000	6.553

<r²>	114.262
(<r²>)^1/2	10.689

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)