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	hartrees
Energy at 0K	-133.939102
Energy at 298.15K	-133.945298
Nuclear repulsion energy	76.599385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3411	1.06
2	A'	3222	3090	30.57
3	A'	3134	3006	17.28
4	A'	1532	1470	1.00
5	A'	1311	1258	2.78
6	A'	1260	1208	21.93
7	A'	1124	1079	5.90
8	A'	1010	969	6.54
9	A'	902	865	62.87
10	A'	784	752	21.20
11	A"	3208	3077	0.47
12	A"	3128	3000	32.56
13	A"	1497	1436	0.21
14	A"	1277	1225	9.59
15	A"	1158	1111	2.19
16	A"	1121	1075	2.45
17	A"	925	887	12.02
18	A"	902	866	0.08

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.866	0.000
H2	0.889	1.270	0.000
C3	-0.038	-0.393	0.737
C4	-0.038	-0.393	-0.737
H5	-0.952	-0.605	1.276
H6	0.869	-0.703	1.242
H7	-0.952	-0.605	-1.276
H8	0.869	-0.703	-1.242

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0116	1.4594	1.4594	2.1518	2.1970	2.1518	2.1970
H2	1.0116		2.0420	2.0420	2.9219	2.3312	2.9219	2.3312
C3	1.4594	2.0420		1.4745	1.0822	1.0831	2.2214	2.1990
C4	1.4594	2.0420	1.4745		2.2214	2.1990	1.0822	1.0831
H5	2.1518	2.9219	1.0822	2.2214		1.8240	2.5525	3.1092
H6	2.1970	2.3312	1.0831	2.1990	1.8240		3.1092	2.4839
H7	2.1518	2.9219	2.2214	1.0822	2.5525	3.1092		1.8240
H8	2.1970	2.3312	2.1990	1.0831	3.1092	2.4839	1.8240

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.657	N1	C3	H5	114.888
N1	C3	H6	118.821	N1	C4	C3	59.657
N1	C4	H7	114.888	N1	C4	H8	118.821
H2	N1	C3	110.145	H2	N1	C4	110.145
C3	N1	C4	60.687	C3	C4	H7	119.871
C3	C4	H8	117.772	C4	C3	H5	119.871
C4	C3	H6	117.772	H5	C3	H6	114.783
H7	C4	H8	114.783

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: mPW1PW91/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	-0.228
2	H	0.118
3	C	-0.123
4	C	-0.123
5	H	0.089
6	H	0.090
7	H	0.089
8	H	0.090

	x	y	z	Total
	1.285	-1.017	0.000	1.639
CHELPG
AIM
ESP

	x	y	z
x	4.170	0.135	0.000
y	0.135	4.236	0.000
z	0.000	0.000	4.893

<r²>	39.313
(<r²>)^1/2	6.270

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)