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	hartrees
Energy at 0K	-209.903712
Energy at 298.15K	-209.909002
Nuclear repulsion energy	147.863221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3126	4.03
2	A'	3213	3055	0.57
3	A'	3192	3035	3.15
4	A'	2390	2273	33.88
5	A'	1534	1459	0.65
6	A'	1408	1339	0.48
7	A'	1247	1186	1.24
8	A'	1154	1098	0.70
9	A'	1085	1032	5.56
10	A'	997	948	27.14
11	A'	827	786	2.34
12	A'	773	735	3.12
13	A'	539	513	0.55
14	A'	215	205	3.92
15	A"	3274	3113	0.22
16	A"	3188	3032	8.79
17	A"	1491	1417	3.83
18	A"	1216	1156	0.70
19	A"	1123	1068	2.12
20	A"	1099	1045	8.06
21	A"	936	890	0.56
22	A"	843	802	9.19
23	A"	561	534	0.97
24	A"	218	207	2.50

Atom	x (Å)	y (Å)	z (Å)
H1	-1.496	-1.523	1.157
H2	-1.496	-1.523	-1.157
H3	0.355	-1.433	-1.151
H4	0.355	-1.433	1.151
H5	-1.546	0.781	0.000
C6	-0.604	0.235	0.000
N7	1.592	1.525	0.000
C8	0.592	0.948	0.000
C9	-0.604	-1.054	0.810
C10	-0.604	-1.054	-0.810

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.3145	2.9602	1.8530	2.5783	2.2856	4.4904	3.4360	1.0659	2.2108
H2	2.3145		1.8530	2.9602	2.5783	2.2856	4.4904	3.4360	2.2108	1.0659
H3	2.9602	1.8530		2.3025	3.1370	2.2418	3.4066	2.6557	2.2160	1.0857
H4	1.8530	2.9602	2.3025		3.1370	2.2418	3.4066	2.6557	1.0857	2.2160
H5	2.5783	2.5783	3.1370	3.1370		1.0893	3.2256	2.1452	2.2162	2.2162
C6	2.2856	2.2856	2.2418	2.2418	1.0893		2.5468	1.3927	1.5223	1.5223
N7	4.4904	4.4904	3.4066	3.4066	3.2256	2.5468		1.1542	3.4826	3.4826
C8	3.4360	3.4360	2.6557	2.6557	2.1452	1.3927	1.1542		2.4690	2.4690
C9	1.0659	2.2108	2.2160	1.0857	2.2162	1.5223	3.4826	2.4690		1.6208
C10	2.2108	1.0659	1.0857	2.2160	2.2162	1.5223	3.4826	2.4690	1.6208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	118.904	H1	C9	C6	123.062
H1	C9	C10	108.991	H2	C10	H3	118.904
H2	C10	C6	123.062	H2	C10	C9	108.991
H3	C10	C6	117.561	H3	C10	C9	108.295
H4	C9	C6	117.561	H4	C9	C10	108.295
H5	C6	C8	119.100	H5	C6	C9	115.105
H5	C6	C10	115.105	C6	C8	N7	179.141
C6	C9	C10	57.836	C6	C10	C9	57.836
C8	C6	C9	115.704	C8	C6	C10	115.704
C9	C6	C10	64.328

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: HSEh1PBE/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	0.202
2	H	0.202
3	H	0.213
4	H	0.213
5	H	0.229
6	C	-0.236
7	N	-0.477
8	C	0.353
9	C	-0.350
10	C	-0.350

	x	y	z	Total
	0.857	4.148	0.000	4.236
CHELPG
AIM
ESP

	x	y	z
x	5.046	0.492	0.000
y	0.492	8.302	0.000
z	0.000	0.000	5.077

<r²>	113.675
(<r²>)^1/2	10.662

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)