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	hartrees
Energy at 0K	-224.993042
Energy at 298.15K	-224.998970
HF Energy	-224.993042
Nuclear repulsion energy	163.912213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3526	50.82
2	A'	3221	3170	0.21
3	A'	3189	3138	0.82
4	A'	3184	3133	3.03
5	A'	1531	1506	14.38
6	A'	1493	1469	13.09
7	A'	1431	1408	8.50
8	A'	1375	1353	9.41
9	A'	1239	1219	2.03
10	A'	1201	1182	2.55
11	A'	1122	1104	2.55
12	A'	1084	1066	32.15
13	A'	1059	1042	18.61
14	A'	924	909	1.77
15	A'	879	865	11.14
16	A"	828	815	6.14
17	A"	770	758	28.20
18	A"	699	688	19.43
19	A"	680	669	1.64
20	A"	643	633	16.12
21	A"	561	552	80.85

Atom	x (Å)	y (Å)
N1	0.000	1.095
C2	-1.084	0.282
C3	1.111	0.302
N4	-0.734	-0.982
C5	0.629	-0.981
H6	-0.007	2.111
H7	-2.103	0.667
H8	2.115	0.717
H9	1.199	-1.908

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3554	1.3652	2.2028	2.1691	1.0153	2.1459	2.1486	3.2340
C2	1.3554		2.1950	1.3109	2.1275	2.1226	1.0893	3.2284	3.1637
C3	1.3652	2.1950		2.2473	1.3702	2.1262	3.2343	1.0864	2.2117
N4	2.2028	1.3109	2.2473		1.3624	3.1766	2.1432	3.3166	2.1437
C5	2.1691	2.1275	1.3702	1.3624		3.1559	3.1900	2.2561	1.0890
H6	1.0153	2.1226	2.1262	3.1766	3.1559		2.5448	2.5387	4.1958
H7	2.1459	1.0893	3.2343	2.1432	3.1900	2.5448		4.2180	4.1877
H8	2.1486	3.2284	1.0864	3.3166	2.2561	2.5387	4.2180		2.7798
H9	3.2340	3.1637	2.2117	2.1437	1.0890	4.1958	4.1877	2.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.398	N1	C2	H7	122.370
N1	C3	C5	104.929	N1	C3	H8	122.022
C2	N1	C3	107.570	C2	N1	H6	126.511
C2	N4	C5	105.452	C3	N1	H6	125.919
C3	C5	N4	110.651	C3	C5	H9	127.781
N4	C2	H7	126.231	N4	C5	H9	121.568
C5	C3	H8	133.049

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

using model chemistry: LSDA/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	-0.189
2	C	-0.075
3	C	-0.157
4	N	-0.182
5	C	-0.134
6	H	0.292
7	H	0.155
8	H	0.155
9	H	0.136

	x	y	z	Total
	1.074	3.494	0.000	3.655
CHELPG
AIM
ESP

	x	y	z
x	7.467	-0.233	0.000
y	-0.233	7.100	0.000
z	0.000	0.000	3.128

<r²>	78.990
(<r²>)^1/2	8.888

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

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

States and conformations

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