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	hartrees
Energy at 0K	-208.873379
Energy at 298.15K	-208.878934
HF Energy	-208.873379
Nuclear repulsion energy	149.131462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3066	9.57
2	A'	3332	3020	0.69
3	A'	3291	2983	5.76
4	A'	2582	2341	46.01
5	A'	1639	1486	0.45
6	A'	1500	1360	1.24
7	A'	1297	1176	1.78
8	A'	1229	1114	1.00
9	A'	1185	1074	3.03
10	A'	1015	920	26.87
11	A'	868	786	2.95
12	A'	802	727	8.78
13	A'	583	529	0.69
14	A'	237	215	5.67
15	A"	3367	3052	0.25
16	A"	3284	2977	13.80
17	A"	1594	1445	2.71
18	A"	1304	1182	0.68
19	A"	1233	1117	0.03
20	A"	1208	1095	6.11
21	A"	1008	913	1.62
22	A"	892	808	10.97
23	A"	612	555	1.78
24	A"	240	217	3.82

Atom	x (Å)	y (Å)	z (Å)
H1	0.330	2.006	1.260
H2	0.330	2.006	-1.260
H3	-1.111	0.916	-1.247
H4	-1.111	0.916	1.247
H5	1.643	0.324	0.000
C6	0.577	0.215	0.000
N7	-0.227	-2.219	0.000
C8	0.128	-1.155	0.000
C9	-0.227	1.250	0.743
C10	-0.227	1.250	-0.743

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5202	3.0900	1.8067	2.4780	2.2031	4.4440	3.4083	1.0715	2.2117
H2	2.5202		1.8067	3.0900	2.4780	2.2031	4.4440	3.4083	2.2117	1.0715
H3	3.0900	1.8067		2.4934	3.0805	2.2126	3.4879	2.7162	2.2026	1.0712
H4	1.8067	3.0900	2.4934		3.0805	2.2126	3.4879	2.7162	1.0712	2.2026
H5	2.4780	2.4780	3.0805	3.0805		1.0711	3.1568	2.1167	2.2152	2.2152
C6	2.2031	2.2031	2.2126	2.2126	1.0711		2.5643	1.4419	1.5067	1.5067
N7	4.4440	4.4440	3.4879	3.4879	3.1568	2.5643		1.1224	3.5485	3.5485
C8	3.4083	3.4083	2.7162	2.7162	2.1167	1.4419	1.1224		2.5423	2.5423
C9	1.0715	2.2117	2.2026	1.0712	2.2152	1.5067	3.5485	2.5423		1.4855
C10	2.2117	1.0715	1.0712	2.2026	2.2152	1.5067	3.5485	2.5423	1.4855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.961	H1	C9	C6	116.400
H1	C9	C10	118.871	H2	C10	H3	114.961
H2	C10	C6	116.400	H2	C10	C9	118.871
H3	C10	C6	117.252	H3	C10	C9	118.064
H4	C9	C6	117.252	H4	C9	C10	118.064
H5	C6	C8	113.951	H5	C6	C9	117.495
H5	C6	C10	117.495	C6	C8	N7	179.685
C6	C9	C10	60.464	C6	C10	C9	60.464
C8	C6	C9	119.113	C8	C6	C10	119.113
C9	C6	C10	59.072

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: HF/Def2TZVPP

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	0.064
2	H	0.064
3	H	0.071
4	H	0.071
5	H	0.078
6	C	0.132
7	N	-0.130
8	C	-0.194
9	C	-0.078
10	C	-0.078

	x	y	z	Total
	0.933	4.436	0.000	4.533
CHELPG
AIM
ESP

	x	y	z
x	5.634	0.231	0.000
y	0.231	8.542	0.000
z	0.000	0.000	5.889

<r²>	112.970
(<r²>)^1/2	10.629

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)