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	hartrees
Energy at 0K	-133.909765
Energy at 298.15K	-133.915949
Nuclear repulsion energy	76.216235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3549	3401	1.80
2	A'	3240	3105	28.41
3	A'	3144	3013	17.68
4	A'	1522	1459	1.16
5	A'	1303	1248	1.42
6	A'	1256	1204	20.69
7	A'	1115	1068	5.97
8	A'	1006	964	7.30
9	A'	899	861	64.94
10	A'	779	746	16.89
11	A"	3227	3092	0.35
12	A"	3137	3006	30.72
13	A"	1483	1421	0.48
14	A"	1262	1209	9.97
15	A"	1147	1099	1.78
16	A"	1104	1058	1.52
17	A"	917	879	11.55
18	A"	898	861	0.17

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.870	0.000
H2	0.895	1.274	0.000
C3	-0.038	-0.396	0.741
C4	-0.038	-0.396	-0.741
H5	-0.960	-0.606	1.282
H6	0.875	-0.703	1.252
H7	-0.960	-0.606	-1.282
H8	0.875	-0.703	-1.252

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0166	1.4662	1.4662	2.1609	2.2078	2.1609	2.2078
H2	1.0166		2.0508	2.0508	2.9351	2.3400	2.9351	2.3400
C3	1.4662	2.0508		1.4810	1.0893	1.0904	2.2323	2.2127
C4	1.4662	2.0508	1.4810		2.2323	2.2127	1.0893	1.0904
H5	2.1609	2.9351	1.0893	2.2323		1.8373	2.5636	3.1293
H6	2.2078	2.3400	1.0904	2.2127	1.8373		3.1293	2.5030
H7	2.1609	2.9351	2.2323	1.0893	2.5636	3.1293		1.8373
H8	2.2078	2.3400	2.2127	1.0904	3.1293	2.5030	1.8373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.665	N1	C3	H5	114.668
N1	C3	H6	118.699	N1	C4	C3	59.665
N1	C4	H7	114.668	N1	C4	H8	118.699
H2	N1	C3	110.060	H2	N1	C4	110.060
C3	N1	C4	60.670	C3	C4	H7	119.795
C3	C4	H8	117.946	C4	C3	H5	119.795
C4	C3	H6	117.946	H5	C3	H6	114.900
H7	C4	H8	114.900

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.360
2	H	0.000
3	C	1.008
4	C	1.008
5	H	-0.412
6	H	-0.416
7	H	-0.412
8	H	-0.416

	x	y	z	Total
	1.295	-1.062	0.000	1.674
CHELPG
AIM
ESP

	x	y	z
x	4.494	0.058	0.000
y	0.058	4.917	0.000
z	0.000	0.000	5.251

<r²>	39.737
(<r²>)^1/2	6.304

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)