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	hartrees
Energy at 0K	-226.114280
Energy at 298.15K	-226.120225
HF Energy	-226.114280
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3098	16.12
2	A'	3244	3077	10.22
3	A'	3088	2929	1.51
4	A'	1705	1618	46.80
5	A'	1608	1525	14.77
6	A'	1448	1373	19.18
7	A'	1349	1279	28.19
8	A'	1331	1262	7.32
9	A'	1289	1223	5.74
10	A'	1066	1011	57.29
11	A'	1031	978	16.42
12	A'	958	908	2.87
13	A'	895	849	2.71
14	A'	888	843	14.18
15	A"	3131	2970	1.67
16	A"	1184	1123	0.19
17	A"	1021	969	12.02
18	A"	973	923	0.12
19	A"	772	732	5.42
20	A"	572	543	24.28
21	A"	375	355	8.18

Atom	x (Å)	y (Å)	z (Å)
N1	-1.199	0.355	0.000
C2	0.000	1.133	0.000
N3	1.113	0.505	0.000
C4	0.737	-0.898	0.000
C5	-0.767	-0.853	0.000
H6	-0.079	2.216	0.000
H7	1.145	-1.405	0.883
H8	1.145	-1.405	-0.883
H9	-1.432	-1.713	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4295	2.3171	2.3063	1.2823	2.1725	3.0613	3.0613	2.0805
C2	1.4295		1.2778	2.1603	2.1283	1.0861	2.9210	2.9210	3.1855
N3	2.3171	1.2778		1.4524	2.3190	2.0849	2.1050	2.1050	3.3759
C4	2.3063	2.1603	1.4524		1.5049	3.2189	1.0970	1.0970	2.3173
C5	1.2823	2.1283	2.3190	1.5049		3.1448	2.1771	2.1771	1.0873
H6	2.1725	1.0861	2.0849	3.2189	3.1448		3.9231	3.9231	4.1553
H7	3.0613	2.9210	2.1050	1.0970	2.1771	3.9231		1.7663	2.7411
H8	3.0613	2.9210	2.1050	1.0970	2.1771	3.9231	1.7663		2.7411
H9	2.0805	3.1855	3.3759	2.3173	1.0873	4.1553	2.7411	2.7411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.609	N1	C2	H6	118.822
N1	C5	C4	111.424	N1	C5	H9	122.586
C2	N1	C5	103.275	C2	N3	C4	104.424
N3	C2	H6	123.568	N3	C4	C5	103.268
N3	C4	H7	110.540	N3	C4	H8	110.540
C4	C5	H9	125.990	C5	C4	H7	112.650
C5	C4	H8	112.650	H7	C4	H8	107.222

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

using model chemistry: wB97X-D/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
1	N	-0.381
2	C	0.153
3	N	-0.369
4	C	-0.271
5	C	0.042
6	H	0.194
7	H	0.219
8	H	0.219
9	H	0.194

	x	y	z	Total
	0.015	-2.129	0.000	2.129
CHELPG
AIM
ESP

	x	y	z
x	6.016	-0.387	0.000
y	-0.387	7.168	0.000
z	0.000	0.000	3.427

<r²>	81.053
(<r²>)^1/2	9.003

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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