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	hartrees
Energy at 0K	-222.615176
Energy at 298.15K	-222.619009
HF Energy	-222.615176
Nuclear repulsion energy	148.136047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3493	3091	11.19
2	A₁	3474	3075	17.34
3	A₁	1479	1309	0.95
4	A₁	1310	1160	36.03
5	A₁	1115	987	24.83
6	A₁	1002	887	26.64
7	A₁	892	789	0.50
8	A₂	866	766	0.00
9	A₂	561	497	0.00
10	B₁	818	724	7.77
11	B₁	724	641	10.36
12	B₁	480	425	17.40
13	B₂	3474	3074	5.27
14	B₂	1568	1388	0.21
15	B₂	1291	1142	0.32
16	B₂	1178	1042	0.78
17	B₂	962	852	23.03
18	B₂	482	426	5.44

Atom	y (Å)	z (Å)
C1	0.000	1.128
N2	1.229	0.377
N3	-1.229	0.377
C4	0.748	-0.894
C5	-0.748	-0.894
H6	0.000	2.231
H7	1.407	-1.775
H8	-1.407	-1.775

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.4398	1.4398	2.1558	2.1558	1.1038	3.2262	3.2262
N2	1.4398		2.4576	1.3593	2.3504	2.2244	2.1602	3.4033
N3	1.4398	2.4576		2.3504	1.3593	2.2244	3.4033	2.1602
C4	2.1558	1.3593	2.3504		1.4960	3.2138	1.1005	2.3284
C5	2.1558	2.3504	1.3593	1.4960		3.2138	2.3284	1.1005
H6	1.1038	2.2244	2.2244	3.2138	3.2138		4.2468	4.2468
H7	3.2262	2.1602	3.4033	1.1005	2.3284	4.2468		2.8142
H8	3.2262	3.4033	2.1602	2.3284	1.1005	4.2468	2.8142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	100.696	C1	N3	C5	100.696
N2	C1	N3	117.181	N2	C1	H6	121.409
N2	C4	C5	110.714	N2	C4	H7	122.497
N3	C1	H6	121.409	N3	C5	C4	110.714
N3	C5	H8	122.497	C4	C5	H8	126.789
C5	C4	H7	126.789

All results from a given calculation for C₃H₃N₂ (imidazolyl radical)

using model chemistry: B3PW91/STO-3G

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	C	0.099
2	N	-0.224
3	N	-0.224
4	C	0.009
5	C	0.009
6	H	0.114
7	H	0.109
8	H	0.109

	x	y	z	Total
	0.000	0.000	-1.356	1.356
CHELPG
AIM
ESP

<r²>	79.048
(<r²>)^1/2	8.891

All results from a given calculation for C3H3N2 (imidazolyl radical)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₃H₃N₂ (imidazolyl radical)