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	hartrees
Energy at 0K	-226.119579
Energy at 298.15K	-226.125530
HF Energy	-226.119579
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3255	15.19
2	A'	3234	3234	9.62
3	A'	3082	3082	1.58
4	A'	1704	1704	46.45
5	A'	1606	1606	14.85
6	A'	1428	1428	19.20
7	A'	1344	1344	28.39
8	A'	1324	1324	6.91
9	A'	1280	1280	6.06
10	A'	1067	1067	55.40
11	A'	1029	1029	17.50
12	A'	953	953	2.84
13	A'	895	895	2.88
14	A'	888	888	14.31
15	A"	3126	3126	1.50
16	A"	1174	1174	0.16
17	A"	1018	1018	12.26
18	A"	973	973	0.15
19	A"	768	768	4.89
20	A"	571	571	24.40
21	A"	373	373	8.22

Atom	x (Å)	y (Å)	z (Å)
N1	-1.197	0.358	0.000
C2	0.000	1.131	0.000
N3	1.116	0.503	0.000
C4	0.732	-0.898	0.000
C5	-0.765	-0.852	0.000
H6	-0.072	2.213	0.000
H7	1.137	-1.410	0.881
H8	1.137	-1.410	-0.881
H9	-1.434	-1.707	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4246	2.3172	2.3018	1.2853	2.1693	3.0583	3.0583	2.0792
C2	1.4246		1.2805	2.1566	2.1252	1.0848	2.9200	2.9200	3.1798
N3	2.3172	1.2805		1.4521	2.3175	2.0827	2.1060	2.1060	3.3739
C4	2.3018	2.1566	1.4521		1.4971	3.2133	1.0969	1.0969	2.3118
C5	1.2853	2.1252	2.3175	1.4971		3.1425	2.1692	2.1692	1.0859
H6	2.1693	1.0848	2.0827	3.2133	3.1425		3.9202	3.9202	4.1503
H7	3.0583	2.9200	2.1060	1.0969	2.1692	3.9202		1.7622	2.7341
H8	3.0583	2.9200	2.1060	1.0969	2.1692	3.9202	1.7622		2.7341
H9	2.0792	3.1798	3.3739	2.3118	1.0859	4.1503	2.7341	2.7341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.779	N1	C2	H6	119.020
N1	C5	C4	111.412	N1	C5	H9	122.307
C2	N1	C5	103.178	C2	N3	C4	104.051
N3	C2	H6	123.201	N3	C4	C5	103.580
N3	C4	H7	110.645	N3	C4	H8	110.645
C4	C5	H9	126.282	C5	C4	H7	112.574
C5	C4	H8	112.574	H7	C4	H8	106.883

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	-0.395
2	C	0.211
3	N	-0.389
4	C	-0.171
5	C	0.085
6	H	0.151
7	H	0.179
8	H	0.179
9	H	0.150

	x	y	z	Total
	0.024	-2.131	0.000	2.131
CHELPG
AIM
ESP

	x	y	z
x	6.051	-0.384	0.000
y	-0.384	7.221	0.000
z	0.000	0.000	3.464

<r²>	81.017
(<r²>)^1/2	9.001

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)