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	hartrees
Energy at 0K	-226.109988
Energy at 298.15K	-226.115920
HF Energy	-226.109988
Nuclear repulsion energy	161.191564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3078	10.65
2	A'	3221	3068	8.33
3	A'	3067	2921	0.99
4	A'	1711	1629	48.87
5	A'	1614	1537	15.21
6	A'	1402	1335	16.85
7	A'	1335	1272	32.09
8	A'	1315	1252	4.58
9	A'	1262	1202	5.90
10	A'	1057	1006	52.46
11	A'	1027	978	19.17
12	A'	953	908	2.76
13	A'	890	848	2.89
14	A'	885	843	15.08
15	A"	3110	2962	0.28
16	A"	1162	1107	0.29
17	A"	1019	971	11.05
18	A"	985	938	1.33
19	A"	759	723	3.58
20	A"	567	540	21.65
21	A"	358	341	6.65

Atom	x (Å)	y (Å)	z (Å)
N1	-1.197	0.352	0.000
C2	0.000	1.131	0.000
N3	1.112	0.506	0.000
C4	0.734	-0.895	0.000
C5	-0.763	-0.852	0.000
H6	-0.078	2.212	0.000
H7	1.140	-1.406	0.880
H8	1.140	-1.406	-0.880
H9	-1.427	-1.711	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4280	2.3137	2.2988	1.2801	2.1705	3.0549	3.0549	2.0756
C2	1.4280		1.2751	2.1550	2.1249	1.0841	2.9179	2.9179	3.1798
N3	2.3137	1.2751		1.4515	2.3152	2.0800	2.1058	2.1058	3.3703
C4	2.2988	2.1550	1.4515		1.4977	3.2119	1.0963	1.0963	2.3097
C5	1.2801	2.1249	2.3152	1.4977		3.1400	2.1695	2.1695	1.0852
H6	2.1705	1.0841	2.0800	3.2119	3.1400		3.9186	3.9186	4.1482
H7	3.0549	2.9179	2.1058	1.0963	2.1695	3.9186		1.7609	2.7314
H8	3.0549	2.9179	2.1058	1.0963	2.1695	3.9186	1.7609		2.7314
H9	2.0756	3.1798	3.3703	2.3097	1.0852	4.1482	2.7314	2.7314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.619	N1	C2	H6	118.900
N1	C5	C4	111.456	N1	C5	H9	122.475
C2	N1	C5	103.236	C2	N3	C4	104.253
N3	C2	H6	123.481	N3	C4	C5	103.435
N3	C4	H7	110.714	N3	C4	H8	110.714
C4	C5	H9	126.069	C5	C4	H7	112.593
C5	C4	H8	112.593	H7	C4	H8	106.855

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

using model chemistry: M06-2X/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	-0.226
2	C	0.055
3	N	-0.222
4	C	-0.249
5	C	-0.008
6	H	0.155
7	H	0.171
8	H	0.171
9	H	0.154

	x	y	z	Total
	0.020	-1.958	0.000	1.958
CHELPG
AIM
ESP

	x	y	z
x	6.187	-0.345	0.000
y	-0.345	7.359	0.000
z	0.000	0.000	3.802

<r²>	80.891
(<r²>)^1/2	8.994

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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