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	hartrees
Energy at 0K	-133.872853
Energy at 298.15K	-133.879029
Nuclear repulsion energy	76.230919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3510	3358	0.33
2	A'	3226	3086	39.38
3	A'	3138	3002	17.76
4	A'	1555	1487	1.48
5	A'	1320	1263	2.99
6	A'	1266	1211	22.15
7	A'	1130	1081	6.72
8	A'	1016	972	7.84
9	A'	902	862	57.21
10	A'	779	745	26.55
11	A"	3212	3073	0.84
12	A"	3132	2996	34.13
13	A"	1519	1453	0.01
14	A"	1291	1235	9.65
15	A"	1161	1110	2.99
16	A"	1111	1063	2.99
17	A"	928	888	12.91
18	A"	905	866	0.00

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.870	0.000
H2	0.897	1.274	0.000
C3	-0.038	-0.395	0.741
C4	-0.038	-0.395	-0.741
H5	-0.956	-0.604	1.285
H6	0.871	-0.710	1.251
H7	-0.956	-0.604	-1.285
H8	0.871	-0.710	-1.251

	N1	H2	C3	C4	H5	H6	H7	H8
N1		1.0185	1.4655	1.4655	2.1607	2.2113	2.1607	2.2113
H2	1.0185		2.0509	2.0509	2.9349	2.3461	2.9349	2.3461
C3	1.4655	2.0509		1.4811	1.0879	1.0894	2.2339	2.2121
C4	1.4655	2.0509	1.4811		2.2339	2.2121	1.0879	1.0894
H5	2.1607	2.9349	1.0879	2.2339		1.8303	2.5702	3.1277
H6	2.2113	2.3461	1.0894	2.2121	1.8303		3.1277	2.5026
H7	2.1607	2.9349	2.2339	1.0879	2.5702	3.1277		1.8303
H8	2.2113	2.3461	2.2121	1.0894	3.1277	2.5026	1.8303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C4	59.647	N1	C3	H5	114.800
N1	C3	H6	119.156	N1	C4	C3	59.647
N1	C4	H7	114.800	N1	C4	H8	119.156
H2	N1	C3	110.006	H2	N1	C4	110.006
C3	N1	C4	60.706	C3	C4	H7	120.038
C3	C4	H8	117.959	C4	C3	H5	120.038
C4	C3	H6	117.959	H5	C3	H6	114.422
H7	C4	H8	114.422

All results from a given calculation for C₂H₅N (Aziridine)

using model chemistry: B3PW91/6-31G*

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	ESP
1	N	-0.533	-0.546
2	H	0.323	0.369
3	C	-0.251	-0.212
4	C	-0.251	-0.212
5	H	0.186	0.164
6	H	0.170	0.137
7	H	0.186	0.164
8	H	0.170	0.137

	x	y	z	Total
	1.422	-1.104	0.000	1.800
CHELPG
AIM
ESP	1.408	-1.108	0.000	1.792

<r²>	39.457
(<r²>)^1/2	6.281

All results from a given calculation for C2H5N (Aziridine)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₂H₅N (Aziridine)