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	hartrees
Energy at 0K	-209.997222
Energy at 298.15K	-210.002391
HF Energy	-209.997222
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3142	10.54
2	A'	3125	3063	2.54
3	A'	3111	3050	6.06
4	A'	2281	2236	30.38
5	A'	1497	1467	0.79
6	A'	1368	1341	0.20
7	A'	1206	1183	1.23
8	A'	1127	1105	0.55
9	A'	1050	1029	5.66
10	A'	962	943	23.45
11	A'	808	793	1.61
12	A'	750	735	2.77
13	A'	522	512	0.68
14	A'	207	203	3.50
15	A"	3191	3128	0.17
16	A"	3109	3048	16.05
17	A"	1466	1438	2.07
18	A"	1191	1167	0.63
19	A"	1091	1070	2.80
20	A"	1063	1042	6.21
21	A"	888	871	0.07
22	A"	819	803	8.11
23	A"	539	529	0.68
24	A"	208	204	2.31

Atom	x (Å)	y (Å)	z (Å)
H1	0.334	2.035	1.276
H2	0.334	2.035	-1.276
H3	-1.128	0.921	-1.265
H4	-1.128	0.921	1.265
H5	1.666	0.341	0.000
C6	0.583	0.218	0.000
N7	-0.233	-2.264	0.000
C8	0.141	-1.153	0.000
C9	-0.233	1.267	0.750
C10	-0.233	1.267	-0.750

	H1	H2	H3	H4	H5	C6	N7	C8	C9	C10
H1		2.5528	3.1356	1.8373	2.5045	2.2338	4.5201	3.4393	1.0896	2.2393
H2	2.5528		1.8373	3.1356	2.5045	2.2338	4.5201	3.4393	2.2393	1.0896
H3	3.1356	1.8373		2.5291	3.1212	2.2399	3.5422	2.7405	2.2310	1.0891
H4	1.8373	3.1356	2.5291		3.1212	2.2399	3.5422	2.7405	1.0891	2.2310
H5	2.5045	2.5045	3.1212	3.1212		1.0908	3.2242	2.1357	2.2417	2.2417
C6	2.2338	2.2338	2.2399	2.2399	1.0908		2.6132	1.4411	1.5251	1.5251
N7	4.5201	4.5201	3.5422	3.5422	3.2242	2.6132		1.1722	3.6102	3.6102
C8	3.4393	3.4393	2.7405	2.7405	2.1357	1.4411	1.1722		2.5611	2.5611
C9	1.0896	2.2393	2.2310	1.0891	2.2417	1.5251	3.6102	2.5611		1.4992
C10	2.2393	1.0896	1.0891	2.2310	2.2417	1.5251	3.6102	2.5611	1.4992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C9	H4	114.952	H1	C9	C6	116.412
H1	C9	C10	118.919	H2	C10	H3	114.952
H2	C10	C6	116.412	H2	C10	C9	118.919
H3	C10	C6	117.048	H3	C10	C9	118.157
H4	C9	C6	117.048	H4	C9	C10	118.157
H5	C6	C8	114.258	H5	C6	C9	117.061
H5	C6	C10	117.061	C6	C8	N7	179.044
C6	C9	C10	60.529	C6	C10	C9	60.529
C8	C6	C9	119.330	C8	C6	C10	119.330
C9	C6	C10	58.942

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)

using model chemistry: B97D3/6-31G*

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	0.178
2	H	0.178
3	H	0.190
4	H	0.190
5	H	0.200
6	C	-0.204
7	N	-0.472
8	C	0.350
9	C	-0.305
10	C	-0.305

	x	y	z	Total
	0.840	4.115	0.000	4.200
CHELPG
AIM
ESP

	x	y	z
x	5.151	0.521	0.000
y	0.521	8.663	0.000
z	0.000	0.000	5.178

<r²>	114.810
(<r²>)^1/2	10.715

All results from a given calculation for C4H5N (Cyclopropanecarbonitrile)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₄H₅N (Cyclopropanecarbonitrile)