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	hartrees
Energy at 0K	-133.093009
Energy at 298.15K	-133.099328
Nuclear repulsion energy	77.123041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3770	3433	5.58
2	A'	3344	3044	41.75
3	A'	3260	2968	18.90
4	A'	1658	1510	1.81
5	A'	1389	1265	9.72
6	A'	1350	1229	19.26
7	A'	1235	1125	0.33
8	A'	1080	983	16.75
9	A'	951	866	81.26
10	A'	842	767	20.64
11	A"	3328	3030	0.78
12	A"	3251	2959	42.16
13	A"	1618	1473	0.07
14	A"	1378	1255	9.69
15	A"	1259	1146	2.21
16	A"	1246	1134	0.14
17	A"	999	909	12.10
18	A"	957	872	1.50

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.857	0.000
H2	0.863	1.284	0.000
C3	-0.037	-0.392	0.735
C4	-0.037	-0.392	-0.735
H5	-0.942	-0.604	1.272
H6	0.864	-0.687	1.240
H7	-0.942	-0.604	-1.272
H8	0.864	-0.687	-1.240

	N1	H2	C3	C4	H5	H6	H7	H8
N1		0.9969	1.4483	1.4483	2.1377	2.1753	2.1377	2.1753
H2	0.9969		2.0394	2.0394	2.9055	2.3288	2.9055	2.3288
C3	1.4483	2.0394		1.4690	1.0735	1.0748	2.2114	2.1905
C4	1.4483	2.0394	1.4690		2.2114	2.1905	1.0735	1.0748
H5	2.1377	2.9055	1.0735	2.2114		1.8081	2.5446	3.0951
H6	2.1753	2.3288	1.0748	2.1905	1.8081		3.0951	2.4799
H7	2.1377	2.9055	2.2114	1.0735	2.5446	3.0951		1.8081
H8	2.1753	2.3288	2.1905	1.0748	3.0951	2.4799	1.8081

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.525	N1	C3	H5	115.115
N1	C3	H6	118.375	N1	C4	C3	59.525
N1	C4	H7	115.115	N1	C4	H8	118.375
H2	N1	C3	111.707	H2	N1	C4	111.707
C3	N1	C4	60.950	C3	C4	H7	120.064
C3	C4	H8	118.053	C4	C3	H5	120.064
C4	C3	H6	118.053	H5	C3	H6	114.631
H7	C4	H8	114.631

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: HF/aug-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	N	-0.475
2	H	0.109
3	C	-0.625
4	C	-0.625
5	H	0.430
6	H	0.378
7	H	0.430
8	H	0.378

	x	y	z	Total
	1.348	-1.139	0.000	1.765
CHELPG
AIM
ESP

	x	y	z
x	4.154	0.078	0.000
y	0.078	4.555	0.000
z	0.000	0.000	4.938

<r²>	39.106
(<r²>)^1/2	6.254

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)