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	hartrees
Energy at 0K	-226.112367
Energy at 298.15K	-226.118299
HF Energy	-226.112367
Nuclear repulsion energy	161.635518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3099	13.93
2	A'	3218	3081	9.81
3	A'	3063	2933	1.33
4	A'	1692	1621	46.12
5	A'	1594	1526	13.04
6	A'	1392	1333	19.67
7	A'	1336	1279	28.94
8	A'	1314	1259	5.11
9	A'	1261	1208	6.17
10	A'	1065	1020	49.60
11	A'	1028	985	19.28
12	A'	957	917	3.03
13	A'	888	851	3.64
14	A'	882	845	15.00
15	A"	3102	2971	0.50
16	A"	1160	1111	0.39
17	A"	1011	969	8.52
18	A"	975	934	2.44
19	A"	750	718	3.89
20	A"	568	544	20.52
21	A"	365	349	6.99

Atom	x (Å)	y (Å)	z (Å)
N1	-1.193	0.358	0.000
C2	0.000	1.126	0.000
N3	1.113	0.500	0.000
C4	0.727	-0.892	0.000
C5	-0.761	-0.848	0.000
H6	-0.072	2.206	0.000
H7	1.134	-1.409	0.876
H8	1.134	-1.409	-0.876
H9	-1.428	-1.703	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4185	2.3098	2.2914	1.2814	2.1613	3.0503	3.0503	2.0746
C2	1.4185		1.2767	2.1451	2.1158	1.0828	2.9119	2.9119	3.1687
N3	2.3098	1.2767		1.4442	2.3083	2.0774	2.1004	2.1004	3.3623
C4	2.2914	2.1451	1.4442		1.4892	3.1999	1.0955	1.0955	2.3025
C5	1.2814	2.1158	2.3083	1.4892		3.1312	2.1618	2.1618	1.0839
H6	2.1613	1.0828	2.0774	3.1999	3.1312		3.9105	3.9105	4.1376
H7	3.0503	2.9119	2.1004	1.0955	2.1618	3.9105		1.7525	2.7230
H8	3.0503	2.9119	2.1004	1.0955	2.1618	3.9105	1.7525		2.7230
H9	2.0746	3.1687	3.3623	2.3025	1.0839	4.1376	2.7230	2.7230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.868	N1	C2	H6	118.944
N1	C5	C4	111.377	N1	C5	H9	122.375
C2	N1	C5	103.076	C2	N3	C4	103.898
N3	C2	H6	123.189	N3	C4	C5	103.781
N3	C4	H7	110.840	N3	C4	H8	110.840
C4	C5	H9	126.248	C5	C4	H7	112.629
C5	C4	H8	112.629	H7	C4	H8	106.229

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

using model chemistry: B1B95/6-31G(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	N	-0.231
2	C	0.074
3	N	-0.235
4	C	-0.229
5	C	0.005
6	H	0.142
7	H	0.166
8	H	0.166
9	H	0.142

	x	y	z	Total
	0.023	-1.984	0.000	1.984
CHELPG
AIM
ESP

	x	y	z
x	6.223	-0.329	0.000
y	-0.329	7.331	0.000
z	0.000	0.000	3.795

<r²>	80.393
(<r²>)^1/2	8.966

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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