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	hartrees
Energy at 0K	-224.310016
Energy at 298.15K	-224.314333
HF Energy	-224.310016
Nuclear repulsion energy	153.540155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3113	2.69
2	A₁	3152	3105	5.29
3	A₁	1449	1428	32.21
4	A₁	1288	1268	41.06
5	A₁	1187	1170	21.53
6	A₁	983	968	1.75
7	A₁	895	882	4.74
8	A₂	862	849	0.00
9	A₂	546	538	0.00
10	B₁	863	851	0.17
11	B₁	692	682	23.64
12	B₁	441	435	19.23
13	B₂	3144	3097	0.07
14	B₂	1506	1484	14.10
15	B₂	1242	1224	0.42
16	B₂	1173	1156	0.04
17	B₂	1032	1017	94.48
18	B₂	816	804	0.12

Atom	y (Å)	z (Å)
C1	0.000	1.088
N2	1.161	0.372
N3	-1.161	0.372
C4	0.732	-0.871
C5	-0.732	-0.871
H6	0.000	2.182
H7	1.408	-1.731
H8	-1.408	-1.731

	C1	N2	N3	C4	C5	H6	H7	H8
C1		1.3638	1.3638	2.0914	2.0914	1.0942	3.1506	3.1506
N2	1.3638		2.3217	1.3150	2.2647	2.1504	2.1172	3.3194
N3	1.3638	2.3217		2.2647	1.3150	2.1504	3.3194	2.1172
C4	2.0914	1.3150	2.2647		1.4642	3.1399	1.0932	2.3059
C5	2.0914	2.2647	1.3150	1.4642		3.1399	2.3059	1.0932
H6	1.0942	2.1504	2.1504	3.1399	3.1399		4.1584	4.1584
H7	3.1506	2.1172	3.3194	1.0932	2.3059	4.1584		2.8153
H8	3.1506	3.3194	2.1172	2.3059	1.0932	4.1584	2.8153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	102.635	C1	N3	C5	102.635
N2	C1	N3	116.676	N2	C1	H6	121.662
N2	C4	C5	109.027	N2	C4	H7	122.808
N3	C1	H6	121.662	N3	C5	C4	109.027
N3	C5	H8	122.808	C4	C5	H8	128.165
C5	C4	H7	128.165

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

using model chemistry: SVWN/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	C	-0.003
2	N	-0.158
3	N	-0.158
4	C	-0.092
5	C	-0.092
6	H	0.171
7	H	0.166
8	H	0.166

<r²>	75.699
(<r²>)^1/2	8.701

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

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

States and conformations

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