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	hartrees
Energy at 0K	-224.959336
Energy at 298.15K	-224.965409
HF Energy	-224.959336
Nuclear repulsion energy	161.598601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3461	48.80
2	A'	3318	3201	1.30
3	A'	3293	3177	0.21
4	A'	3291	3175	4.03
5	A'	1535	1481	19.85
6	A'	1465	1413	6.36
7	A'	1395	1346	11.09
8	A'	1324	1278	10.30
9	A'	1281	1237	1.85
10	A'	1157	1116	1.34
11	A'	1102	1063	19.51
12	A'	1087	1049	12.45
13	A'	1051	1014	23.91
14	A'	963	929	2.72
15	A'	920	888	11.28
16	A"	916	884	2.42
17	A"	850	821	24.45
18	A"	776	749	34.22
19	A"	686	662	4.10
20	A"	658	634	47.43
21	A"	635	613	122.51

Atom	x (Å)	y (Å)
N1	0.000	1.116
C2	-1.109	0.287
C3	1.129	0.297
N4	-0.751	-0.992
C5	0.652	-0.991
H6	0.002	2.128
H7	-2.116	0.665
H8	2.129	0.692
H9	1.212	-1.909

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3842	1.3948	2.2374	2.2055	1.0123	2.1638	2.1708	3.2587
C2	1.3842		2.2381	1.3280	2.1756	2.1499	1.0758	3.2631	3.1950
C3	1.3948	2.2381		2.2798	1.3741	2.1504	3.2662	1.0749	2.2080
N4	2.2374	1.3280	2.2798		1.4027	3.2094	2.1464	3.3363	2.1666
C5	2.2055	2.1756	1.3741	1.4027		3.1864	3.2253	2.2397	1.0753
H6	1.0123	2.1499	2.1504	3.2094	3.1864		2.5743	2.5668	4.2148
H7	2.1638	1.0758	3.2662	2.1464	3.2253	2.5743		4.2454	4.2070
H8	2.1708	3.2631	1.0749	3.3363	2.2397	2.5668	4.2454		2.7583
H9	3.2587	3.1950	2.2080	2.1666	1.0753	4.2148	4.2070	2.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.151	N1	C2	H7	122.688
N1	C3	C5	105.597	N1	C3	H8	122.511
C2	N1	C3	107.287	C2	N1	H6	126.861
C2	N4	C5	105.601	C3	N1	H6	125.851
C3	C5	N4	110.364	C3	C5	H9	128.276
N4	C2	H7	126.161	N4	C5	H9	121.360
C5	C3	H8	131.892

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: B3LYPultrafine/3-21G

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	-0.699
2	C	0.280
3	C	0.038
4	N	-0.502
5	C	-0.068
6	H	0.326
7	H	0.221
8	H	0.208
9	H	0.195

	x	y	z	Total
	1.197	3.640	0.000	3.831
CHELPG
AIM
ESP

	x	y	z
x	6.586	-0.277	0.000
y	-0.277	6.306	0.000
z	0.000	0.000	1.900

<r²>	80.912
(<r²>)^1/2	8.995

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)