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	hartrees
Energy at 0K	-210.137583
Energy at 298.15K	-210.142837
Nuclear repulsion energy	147.306290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3128	7.15
2	A'	3183	3057	1.34
3	A'	3166	3040	4.23
4	A'	2360	2266	30.32
5	A'	1530	1469	0.62
6	A'	1399	1343	0.29
7	A'	1228	1179	1.41
8	A'	1150	1104	0.73
9	A'	1081	1038	4.88
10	A'	970	931	23.31
11	A'	821	788	1.98
12	A'	762	731	4.19
13	A'	532	511	0.68
14	A'	215	206	3.99
15	A"	3244	3115	0.19
16	A"	3163	3037	11.34
17	A"	1496	1436	2.42
18	A"	1215	1167	0.59
19	A"	1122	1077	1.46
20	A"	1096	1053	7.16
21	A"	909	873	0.04
22	A"	831	798	8.42
23	A"	553	531	1.00
24	A"	218	209	2.68

Atom	x (Å)	y (Å)	z (Å)
H1	-1.785	1.024	1.273
H2	-1.785	1.024	-1.273
H3	-1.264	-0.728	-1.263
H4	-1.264	-0.728	1.263
H5	0.270	1.671	0.000
C6	0.000	0.618	0.000
N7	2.036	-1.004	0.000
C8	1.129	-0.277	0.000
C9	-1.267	0.227	0.749
C10	-1.267	0.227	-0.749

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5467	3.1271	1.8286	2.5022	2.2298	4.5098	3.4361	1.0858	2.2345
H2	2.5467		1.8286	3.1271	2.5022	2.2298	4.5098	3.4361	2.2345	1.0858
H3	3.1271	1.8286		2.5269	3.1150	2.2374	3.5443	2.7432	2.2276	1.0852
H4	1.8286	3.1271	2.5269		3.1150	2.2374	3.5443	2.7432	1.0852	2.2276
H5	2.5022	2.5022	3.1150	3.1150		1.0867	3.2057	2.1292	2.2375	2.2375
C6	2.2298	2.2298	2.2374	2.2374	1.0867		2.6037	1.4411	1.5227	1.5227
N7	4.5098	4.5098	3.5443	3.5443	3.2057	2.6037		1.1626	3.6040	3.6040
C8	3.4361	3.4361	2.7432	2.7432	2.1292	1.4411	1.1626		2.5606	2.5606
C9	1.0858	2.2345	2.2276	1.0852	2.2375	1.5227	3.6040	2.5606		1.4977
C10	2.2345	1.0858	1.0852	2.2276	2.2375	1.5227	3.6040	2.5606	1.4977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.761	H1	C9	C6	116.482
H1	C9	C10	118.886	H2	C10	H3	114.761
H2	C10	C6	116.482	H2	C10	C9	118.886
H3	C10	C6	117.174	H3	C10	C9	118.306
H4	C9	C6	117.174	H4	C9	C10	118.306
H5	C6	C8	114.036	H5	C6	C9	117.084
H5	C6	C10	117.084	C6	C8	N7	179.704
C6	C9	C10	60.543	C6	C10	C9	60.543
C8	C6	C9	119.499	C8	C6	C10	119.499
C9	C6	C10	58.915

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B3LYP/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	CHELPG	ESP
1	H	0.173	0.112	0.151
2	H	0.173	0.112	0.151
3	H	0.185	0.122	0.166
4	H	0.185	0.122	0.166
5	H	0.195	0.129	0.172
6	C	-0.187	-0.143	-0.190
7	N	-0.473	-0.469	-0.450
8	C	0.343	0.380	0.368
9	C	-0.297	-0.183	-0.267
10	C	-0.297	-0.183	-0.267

	x	y	z	Total
	-3.563	2.234	0.000	4.205
CHELPG	-3.534	2.222	0.000	4.174
AIM
ESP	-3.550	2.238	0.000	4.196

	x	y	z
x	7.629	-1.446	0.000
y	-1.446	5.784	0.000
z	0.000	0.000	5.087

<r²>	114.597
(<r²>)^1/2	10.705

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)