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	hartrees
Energy at 0K	-208.868692
Energy at 298.15K	-208.874236
HF Energy	-208.868692
Nuclear repulsion energy	149.125120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3380	3057	9.46
2	A'	3330	3013	0.63
3	A'	3289	2975	5.67
4	A'	2578	2332	48.67
5	A'	1639	1482	0.48
6	A'	1499	1356	1.30
7	A'	1297	1174	1.84
8	A'	1228	1111	0.98
9	A'	1184	1071	3.14
10	A'	1014	918	26.84
11	A'	866	783	2.94
12	A'	801	725	8.73
13	A'	582	526	0.63
14	A'	236	214	5.94
15	A"	3364	3044	0.26
16	A"	3282	2969	13.52
17	A"	1593	1441	2.70
18	A"	1303	1179	0.69
19	A"	1231	1114	0.06
20	A"	1206	1091	5.74
21	A"	1007	911	1.57
22	A"	890	805	10.72
23	A"	610	552	1.81
24	A"	239	216	3.97

Atom	x (Å)	y (Å)	z (Å)
H1	0.327	2.011	1.258
H2	0.327	2.011	-1.258
H3	-1.109	0.914	-1.250
H4	-1.109	0.914	1.250
H5	1.644	0.321	0.000
C6	0.577	0.220	0.000
N7	-0.227	-2.225	0.000
C8	0.128	-1.154	0.000
C9	-0.227	1.251	0.743
C10	-0.227	1.251	-0.743

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5154	3.0908	1.8071	2.4849	2.2031	4.4535	3.4120	1.0721	2.2111
H2	2.5154		1.8071	3.0908	2.4849	2.2031	4.4535	3.4120	2.2111	1.0721
H3	3.0908	1.8071		2.4995	3.0812	2.2110	3.4923	2.7151	2.2056	1.0717
H4	1.8071	3.0908	2.4995		3.0812	2.2110	3.4923	2.7151	1.0717	2.2056
H5	2.4849	2.4849	3.0812	3.0812		1.0714	3.1588	2.1149	2.2173	2.2173
C6	2.2031	2.2031	2.2110	2.2110	1.0714		2.5735	1.4456	1.5038	1.5038
N7	4.4535	4.4535	3.4923	3.4923	3.1588	2.5735		1.1279	3.5542	3.5542
C8	3.4120	3.4120	2.7151	2.7151	2.1149	1.4456	1.1279		2.5420	2.5420
C9	1.0721	2.2111	2.2056	1.0717	2.2173	1.5038	3.5542	2.5420		1.4867
C10	2.2111	1.0721	1.0717	2.2056	2.2173	1.5038	3.5542	2.5420	1.4867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.901	H1	C9	C6	116.585
H1	C9	C10	118.673	H2	C10	H3	114.901
H2	C10	C6	116.585	H2	C10	C9	118.673
H3	C10	C6	117.302	H3	C10	C9	118.199
H4	C9	C6	117.302	H4	C9	C10	118.199
H5	C6	C8	113.498	H5	C6	C9	117.887
H5	C6	C10	117.887	C6	C8	N7	179.782
C6	C9	C10	60.376	C6	C10	C9	60.376
C8	C6	C9	119.044	C8	C6	C10	119.044
C9	C6	C10	59.249

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: HF/daug-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	0.663
2	H	0.663
3	H	0.701
4	H	0.701
5	H	0.394
6	C	0.005
7	N	-1.330
8	C	1.122
9	C	-1.460
10	C	-1.460

	x	y	z	Total
	0.944	4.451	0.000	4.550
CHELPG
AIM
ESP

	x	y	z
x	5.927	0.144	0.000
y	0.144	8.762	0.000
z	0.000	0.000	6.224

<r²>	112.977
(<r²>)^1/2	10.629

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)