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	hartrees
Energy at 0K	-224.895425
Energy at 298.15K	-224.901655
Nuclear repulsion energy	165.343390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3917	3559	95.21
2	A'	3427	3114	1.84
3	A'	3398	3087	3.18
4	A'	3392	3082	4.41
5	A'	1721	1564	22.53
6	A'	1644	1494	24.20
7	A'	1567	1423	24.08
8	A'	1483	1348	9.37
9	A'	1405	1277	0.71
10	A'	1246	1132	5.92
11	A'	1220	1108	4.31
12	A'	1176	1068	12.77
13	A'	1146	1041	56.27
14	A'	1019	926	1.31
15	A'	981	891	6.63
16	A"	1010	918	0.00
17	A"	980	890	20.55
18	A"	840	763	62.40
19	A"	729	662	12.55
20	A"	690	627	5.06
21	A"	546	496	115.77

Atom	x (Å)	y (Å)
N1	-0.740	-0.962
H2	-0.014	2.082
C3	1.107	0.287
H4	2.100	0.676
C5	0.630	-0.973
H6	1.182	-1.887
H7	-2.074	0.656
C8	-1.072	0.280
N9	0.000	1.092

	N1	H2	C3	H4	C5	H6	H7	C8	N9
N1		3.1296	2.2298	3.2787	1.3697	2.1330	2.0968	1.2856	2.1838
H2	3.1296		2.1162	2.5387	3.1219	4.1449	2.5053	2.0902	0.9896
C3	2.2298	2.1162		1.0665	1.3473	2.1749	3.2020	2.1795	1.3692
H4	3.2787	2.5387	1.0665		2.2093	2.7221	4.1737	3.1971	2.1411
C5	1.3697	3.1219	1.3473	2.2093		1.0678	3.1560	2.1133	2.1593
H6	2.1330	4.1449	2.1749	2.7221	1.0678		4.1309	3.1267	3.2052
H7	2.0968	2.5053	3.2020	4.1737	3.1560	4.1309		1.0695	2.1189
C8	1.2856	2.0902	2.1795	3.1971	2.1133	3.1267	1.0695		1.3455
N9	2.1838	0.9896	1.3692	2.1411	2.1593	3.2052	2.1189	1.3455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	69.792	N1	C2	H7	41.886
N1	C3	C5	35.176	N1	C3	H8	33.878
C2	N1	C3	42.512	C2	N1	H6	102.265
C2	N4	C5	81.903	C3	N1	H6	59.753
C3	C5	N4	20.970	C3	C5	H9	37.712
N4	C2	H7	111.677	N4	C5	H9	58.682
C5	C3	H8	69.054

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

using model chemistry: HF/6-311+G(3df,2p)

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	-1.101
2	H	0.154
3	C	0.213
4	H	0.168
5	C	0.273
6	H	0.157
7	H	0.162
8	C	0.936
9	N	-0.963

	x	y	z	Total
	1.078	3.648	0.000	3.804
CHELPG
AIM
ESP

	x	y	z
x	7.727	-0.063	0.000
y	-0.063	7.531	0.000
z	0.000	0.000	4.816

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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