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	hartrees
Energy at 0K	-210.073282
Energy at 298.15K	-210.078478
HF Energy	-210.073282
Nuclear repulsion energy	147.708195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3149	7.56
2	A'	3118	3074	1.43
3	A'	3098	3055	5.18
4	A'	2270	2238	31.57
5	A'	1472	1451	0.93
6	A'	1353	1334	0.14
7	A'	1194	1177	0.87
8	A'	1117	1101	0.35
9	A'	1039	1025	5.97
10	A'	952	939	22.51
11	A'	803	791	1.47
12	A'	744	734	2.97
13	A'	523	516	0.68
14	A'	205	202	3.55
15	A"	3179	3134	0.18
16	A"	3096	3053	14.66
17	A"	1445	1425	2.56
18	A"	1181	1164	0.67
19	A"	1087	1072	1.48
20	A"	1062	1047	6.28
21	A"	882	870	0.33
22	A"	815	804	8.15
23	A"	540	533	0.34
24	A"	207	205	2.22

Atom	x (Å)	y (Å)	z (Å)
H1	0.332	2.025	1.270
H2	0.332	2.025	-1.270
H3	-1.122	0.915	-1.259
H4	-1.122	0.915	1.259
H5	1.659	0.336	0.000
C6	0.580	0.216	0.000
N7	-0.231	-2.250	0.000
C8	0.139	-1.149	0.000
C9	-0.231	1.261	0.748
C10	-0.231	1.261	-0.748

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5403	3.1214	1.8300	2.4955	2.2246	4.4951	3.4243	1.0842	2.2302
H2	2.5403		1.8300	3.1214	2.4955	2.2246	4.4951	3.4243	2.2302	1.0842
H3	3.1214	1.8300		2.5171	3.1069	2.2293	3.5201	2.7264	2.2221	1.0836
H4	1.8300	3.1214	2.5171		3.1069	2.2293	3.5201	2.7264	1.0836	2.2221
H5	2.4955	2.4955	3.1069	3.1069		1.0854	3.2025	2.1244	2.2331	2.2331
C6	2.2246	2.2246	2.2293	2.2293	1.0854		2.5955	1.4341	1.5195	1.5195
N7	4.4951	4.4951	3.5201	3.5201	3.2025	2.5955		1.1614	3.5890	3.5890
C8	3.4243	3.4243	2.7264	2.7264	2.1244	1.4341	1.1614		2.5499	2.5499
C9	1.0842	2.2302	2.2221	1.0836	2.2331	1.5195	3.5890	2.5499		1.4952
C10	2.2302	1.0842	1.0836	2.2221	2.2331	1.5195	3.5890	2.5499	1.4952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	115.085	H1	C9	C6	116.421
H1	C9	C10	118.860	H2	C10	H3	115.085
H2	C10	C6	116.421	H2	C10	C9	118.860
H3	C10	C6	116.944	H3	C10	C9	118.109
H4	C9	C6	116.944	H4	C9	C10	118.109
H5	C6	C8	114.220	H5	C6	C9	117.121
H5	C6	C10	117.121	C6	C8	N7	179.086
C6	C9	C10	60.504	C6	C10	C9	60.504
C8	C6	C9	119.286	C8	C6	C10	119.286
C9	C6	C10	58.992

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B97D3/cc-pVTZ

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	0.100
2	H	0.100
3	H	0.108
4	H	0.108
5	H	0.120
6	C	-0.036
7	N	-0.077
8	C	-0.099
9	C	-0.162
10	C	-0.162

	x	y	z	Total
	0.863	4.178	0.000	4.266
CHELPG
AIM
ESP

	x	y	z
x	5.938	0.325	0.000
y	0.325	9.444	0.000
z	0.000	0.000	6.131

<r²>	114.162
(<r²>)^1/2	10.685

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)