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	hartrees
Energy at 0K	-133.902367
Energy at 298.15K	-133.908558
Nuclear repulsion energy	76.448902

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3562	3401	0.84
2	A'	3233	3087	29.77
3	A'	3141	2999	15.58
4	A'	1534	1465	1.21
5	A'	1317	1257	2.28
6	A'	1265	1207	22.21
7	A'	1130	1079	4.73
8	A'	1014	968	6.32
9	A'	906	865	58.17
10	A'	778	743	20.46
11	A"	3219	3073	0.37
12	A"	3135	2993	30.66
13	A"	1499	1431	0.02
14	A"	1281	1223	8.86
15	A"	1160	1107	1.74
16	A"	1119	1068	1.40
17	A"	926	884	11.01
18	A"	911	870	0.33

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.868	0.000
H2	0.894	1.266	0.000
C3	-0.038	-0.393	0.739
C4	-0.038	-0.393	-0.739
H5	-0.954	-0.605	1.281
H6	0.870	-0.706	1.246
H7	-0.954	-0.605	-1.281
H8	0.870	-0.706	-1.246

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0138	1.4617	1.4617	2.1564	2.2030	2.1564	2.2030
H2	1.0138		2.0419	2.0419	2.9255	2.3327	2.9255	2.3327
C3	1.4617	2.0419		1.4775	1.0852	1.0860	2.2281	2.2049
C4	1.4617	2.0419	1.4775		2.2281	2.2049	1.0852	1.0860
H5	2.1564	2.9255	1.0852	2.2281		1.8268	2.5629	3.1184
H6	2.2030	2.3327	1.0860	2.2049	1.8268		3.1184	2.4921
H7	2.1564	2.9255	2.2281	1.0852	2.5629	3.1184		1.8268
H8	2.2030	2.3327	2.2049	1.0860	3.1184	2.4921	1.8268

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.641	N1	C3	H5	114.907
N1	C3	H6	118.957	N1	C4	C3	59.641
N1	C4	H7	114.907	N1	C4	H8	118.957
H2	N1	C3	109.824	H2	N1	C4	109.824
C3	N1	C4	60.718	C3	C4	H7	120.007
C3	C4	H8	117.846	C4	C3	H5	120.007
C4	C3	H6	117.846	H5	C3	H6	114.567
H7	C4	H8	114.567

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.341
2	H	0.256
3	C	-0.245
4	C	-0.245
5	H	0.149
6	H	0.139
7	H	0.149
8	H	0.139

	x	y	z	Total
	1.283	-0.988	0.000	1.619
CHELPG
AIM
ESP

	x	y	z
x	3.869	0.190	0.000
y	0.190	3.747	0.000
z	0.000	0.000	4.512

<r²>	39.232
(<r²>)^1/2	6.264

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)