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	hartrees
Energy at 0K	-209.981329
Energy at 298.15K	-209.986650
Nuclear repulsion energy	147.260547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3300	3148	6.26
2	A'	3222	3072	0.63
3	A'	3200	3052	2.59
4	A'	2333	2225	37.16
5	A'	1535	1464	0.89
6	A'	1417	1352	1.14
7	A'	1249	1191	0.91
8	A'	1165	1111	1.33
9	A'	1114	1062	10.29
10	A'	994	948	27.27
11	A'	834	795	1.77
12	A'	775	739	5.16
13	A'	539	514	1.86
14	A'	217	207	2.88
15	A"	3285	3133	0.23
16	A"	3195	3047	7.99
17	A"	1511	1441	7.30
18	A"	1227	1170	1.06
19	A"	1159	1105	0.95
20	A"	1126	1074	14.34
21	A"	934	891	0.00
22	A"	857	817	12.22
23	A"	552	527	0.19
24	A"	216	206	1.82

Atom	x (Å)	y (Å)	z (Å)
H1	0.336	2.027	1.275
H2	0.336	2.027	-1.275
H3	-1.123	0.940	-1.262
H4	-1.123	0.940	1.262
H5	1.651	0.330	0.000
C6	0.574	0.213	0.000
N7	-0.229	-2.264	0.000
C8	0.138	-1.152	0.000
C9	-0.229	1.268	0.749
C10	-0.229	1.268	-0.749

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5507	3.1226	1.8198	2.4976	2.2308	4.5123	3.4309	1.0824	2.2349
H2	2.5507		1.8198	3.1226	2.4976	2.2308	4.5123	3.4309	2.2349	1.0824
H3	3.1226	1.8198		2.5244	3.1088	2.2369	3.5577	2.7494	2.2259	1.0821
H4	1.8198	3.1226	2.5244		3.1088	2.2369	3.5577	2.7494	1.0821	2.2259
H5	2.4976	2.4976	3.1088	3.1088		1.0837	3.2041	2.1179	2.2309	2.2309
C6	2.2308	2.2308	2.2369	2.2369	1.0837		2.6036	1.4322	1.5234	1.5234
N7	4.5123	4.5123	3.5577	3.5577	3.2041	2.6036		1.1714	3.6108	3.6108
C8	3.4309	3.4309	2.7494	2.7494	2.1179	1.4322	1.1714		2.5596	2.5596
C9	1.0824	2.2349	2.2259	1.0821	2.2309	1.5234	3.6108	2.5596		1.4988
C10	2.2349	1.0824	1.0821	2.2259	2.2309	1.5234	3.6108	2.5596	1.4988

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.437	H1	C9	C6	116.748
H1	C9	C10	119.070	H2	C10	H3	114.437
H2	C10	C6	116.748	H2	C10	C9	119.070
H3	C10	C6	117.300	H3	C10	C9	118.288
H4	C9	C6	117.300	H4	C9	C10	118.288
H5	C6	C8	113.951	H5	C6	C9	116.669
H5	C6	C10	116.669	C6	C8	N7	179.447
C6	C9	C10	60.532	C6	C10	C9	60.532
C8	C6	C9	119.972	C8	C6	C10	119.972
C9	C6	C10	58.936

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B1B95/6-31G

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	0.188
2	H	0.188
3	H	0.198
4	H	0.198
5	H	0.222
6	C	-0.241
7	N	-0.279
8	C	0.128
9	C	-0.301
10	C	-0.301

	x	y	z	Total
	0.854	4.171	0.000	4.258
CHELPG
AIM
ESP

	x	y	z
x	4.916	0.513	0.000
y	0.513	8.278	0.000
z	0.000	0.000	4.928

<r²>	114.824
(<r²>)^1/2	10.716

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B1B95/6-31G

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)