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	hartrees
Energy at 0K	-226.167122
Energy at 298.15K	-226.173085
HF Energy	-226.167122
Nuclear repulsion energy	161.260403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3089	13.01
2	A'	3207	3067	9.38
3	A'	3068	2934	1.73
4	A'	1692	1619	49.30
5	A'	1593	1524	13.62
6	A'	1414	1353	23.66
7	A'	1331	1273	29.35
8	A'	1315	1258	6.71
9	A'	1270	1215	6.08
10	A'	1057	1011	57.46
11	A'	1025	980	18.88
12	A'	949	908	3.66
13	A'	895	856	2.55
14	A'	890	851	14.70
15	A"	3107	2972	1.72
16	A"	1171	1120	0.26
17	A"	1016	972	15.59
18	A"	975	932	0.07
19	A"	766	732	5.86
20	A"	572	548	24.45
21	A"	373	357	7.59

Atom	x (Å)	y (Å)	z (Å)
N1	-1.195	0.351	0.000
C2	0.000	1.133	0.000
N3	1.109	0.507	0.000
C4	0.736	-0.896	0.000
C5	-0.765	-0.853	0.000
H6	-0.080	2.214	0.000
H7	1.142	-1.403	0.882
H8	1.142	-1.403	-0.882
H9	-1.430	-1.712	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4282	2.3093	2.2984	1.2784	2.1714	3.0520	3.0520	2.0756
C2	1.4282		1.2734	2.1580	2.1282	1.0843	2.9175	2.9175	3.1836
N3	2.3093	1.2734		1.4514	2.3155	2.0807	2.1039	2.1039	3.3716
C4	2.2984	2.1580	1.4514		1.5016	3.2153	1.0952	1.0952	2.3145
C5	1.2784	2.1282	2.3155	1.5016		3.1428	2.1717	2.1717	1.0858
H6	2.1714	1.0843	2.0807	3.2153	3.1428		3.9186	3.9186	4.1512
H7	3.0520	2.9175	2.1039	1.0952	2.1717	3.9186		1.7633	2.7363
H8	3.0520	2.9175	2.1039	1.0952	2.1717	3.9186	1.7633		2.7363
H9	2.0756	3.1836	3.3716	2.3145	1.0858	4.1512	2.7363	2.7363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.357	N1	C2	H6	118.952
N1	C5	C4	111.286	N1	C5	H9	122.580
C2	N1	C5	103.544	C2	N3	C4	104.549
N3	C2	H6	123.690	N3	C4	C5	103.264
N3	C4	H7	110.631	N3	C4	H8	110.631
C4	C5	H9	126.134	C5	C4	H7	112.565
C5	C4	H8	112.565	H7	C4	H8	107.221

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: wB97X-D/6-311G**

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	-0.277
2	C	0.122
3	N	-0.289
4	C	-0.155
5	C	-0.003
6	H	0.134
7	H	0.167
8	H	0.167
9	H	0.133

	x	y	z	Total
	0.031	-2.120	0.000	2.121
CHELPG
AIM
ESP

	x	y	z
x	6.312	-0.397	0.000
y	-0.397	7.436	0.000
z	0.000	0.000	3.863

<r²>	81.017
(<r²>)^1/2	9.001

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)