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	hartrees
Energy at 0K	-224.996492
Energy at 298.15K	-225.002397
HF Energy	-224.996492
Nuclear repulsion energy	163.433498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3522	55.23
2	A'	3222	3174	0.07
3	A'	3196	3148	1.42
4	A'	3190	3143	2.70
5	A'	1533	1510	13.98
6	A'	1490	1468	20.32
7	A'	1432	1410	9.18
8	A'	1378	1358	9.21
9	A'	1239	1220	1.90
10	A'	1198	1180	2.39
11	A'	1121	1104	3.78
12	A'	1083	1067	40.39
13	A'	1056	1040	20.95
14	A'	919	905	2.73
15	A'	876	863	7.42
16	A"	835	823	6.26
17	A"	767	756	44.25
18	A"	698	687	40.41
19	A"	670	660	3.52
20	A"	634	625	16.23
21	A"	551	542	94.72

Atom	x (Å)	y (Å)
N1	0.000	1.099
C2	-1.088	0.282
C3	1.114	0.303
N4	-0.735	-0.984
C5	0.631	-0.984
H6	-0.009	2.118
H7	-2.110	0.663
H8	2.123	0.712
H9	1.201	-1.913

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3605	1.3693	2.2089	2.1761	1.0187	2.1548	2.1583	3.2428
C2	1.3605		2.2024	1.3147	2.1347	2.1292	1.0908	3.2400	3.1719
C3	1.3693	2.2024		2.2529	1.3746	2.1340	3.2445	1.0887	2.2178
N4	2.2089	1.3147	2.2529		1.3655	3.1856	2.1460	3.3233	2.1475
C5	2.1761	2.1347	1.3746	1.3655		3.1666	3.1977	2.2588	1.0906
H6	1.0187	2.1292	2.1340	3.1856	3.1666		2.5557	2.5539	4.2085
H7	2.1548	1.0908	3.2445	2.1460	3.1977	2.5557		4.2338	4.1957
H8	2.1583	3.2400	1.0887	3.3233	2.2588	2.5539	4.2338		2.7820
H9	3.2428	3.1719	2.2178	2.1475	1.0906	4.2085	4.1957	2.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.304	N1	C2	H7	122.670
N1	C3	C5	104.945	N1	C3	H8	122.413
C2	N1	C3	107.567	C2	N1	H6	126.398
C2	N4	C5	105.573	C3	N1	H6	126.034
C3	C5	N4	110.610	C3	C5	H9	127.856
N4	C2	H7	126.027	N4	C5	H9	121.534
C5	C3	H8	132.642

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

using model chemistry: LSDA/6-31+G**

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	-0.330
2	C	0.010
3	C	-0.117
4	N	-0.275
5	C	-0.119
6	H	0.322
7	H	0.172
8	H	0.177
9	H	0.161

	x	y	z	Total
	1.215	3.717	0.000	3.910
CHELPG
AIM
ESP

	x	y	z
x	8.352	0.033	0.000
y	0.033	8.044	0.000
z	0.000	0.000	4.647

<r²>	80.052
(<r²>)^1/2	8.947

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

using model chemistry: LSDA/6-31+G**

States and conformations

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