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	hartrees
Energy at 0K	-225.960971
Energy at 298.15K	-225.966829
HF Energy	-225.960971
Nuclear repulsion energy	162.467552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3543	35.13
2	A'	3215	3182	2.10
3	A'	3187	3154	1.15
4	A'	3182	3149	5.42
5	A'	1510	1494	10.48
6	A'	1466	1451	14.25
7	A'	1399	1384	11.17
8	A'	1335	1321	7.06
9	A'	1240	1227	0.61
10	A'	1153	1141	3.72
11	A'	1119	1108	2.70
12	A'	1074	1063	21.83
13	A'	1052	1041	24.02
14	A'	913	904	1.39
15	A'	871	862	10.39
16	A"	819	811	8.48
17	A"	765	757	33.20
18	A"	692	685	15.66
19	A"	668	661	1.20
20	A"	630	624	14.92
21	A"	514	509	72.52

Atom	x (Å)	y (Å)
N1	0.000	1.108
C2	-1.093	0.283
C3	1.123	0.304
N4	-0.744	-0.993
C5	0.636	-0.987
H6	-0.006	2.122
H7	-2.111	0.669
H8	2.125	0.721
H9	1.205	-1.914

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3696	1.3813	2.2291	2.1892	1.0140	2.1556	2.1603	3.2533
C2	1.3696		2.2167	1.3233	2.1459	2.1359	1.0880	3.2484	3.1798
C3	1.3813	2.2167		2.2738	1.3793	2.1404	3.2543	1.0855	2.2193
N4	2.2291	1.3233	2.2738		1.3808	3.2013	2.1519	3.3428	2.1562
C5	2.1892	2.1459	1.3793	1.3808		3.1744	3.2076	2.2657	1.0878
H6	1.0140	2.1359	2.1404	3.2013	3.1744		2.5567	2.5509	4.2138
H7	2.1556	1.0880	3.2543	2.1519	3.2076	2.5567		4.2362	4.2034
H8	2.1603	3.2484	1.0855	3.3428	2.2657	2.5509	4.2362		2.7909
H9	3.2533	3.1798	2.2193	2.1562	1.0878	4.2138	4.2034	2.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.736	N1	C2	H7	122.180
N1	C3	C5	104.934	N1	C3	H8	121.803
C2	N1	C3	107.374	C2	N1	H6	126.662
C2	N4	C5	105.020	C3	N1	H6	125.963
C3	C5	N4	110.936	C3	C5	H9	127.803
N4	C2	H7	126.084	N4	C5	H9	121.261
C5	C3	H8	133.263

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

using model chemistry: PBEPBE/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	-0.227
2	C	0.021
3	C	-0.105
4	N	-0.254
5	C	-0.074
6	H	0.266
7	H	0.132
8	H	0.130
9	H	0.112

	x	y	z	Total
	1.047	3.420	0.000	3.577
CHELPG
AIM
ESP

	x	y	z
x	7.547	-0.213	0.000
y	-0.213	7.204	0.000
z	0.000	0.000	3.161

<r²>	80.087
(<r²>)^1/2	8.949

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

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

States and conformations

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