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	hartrees
Energy at 0K	-225.646054
Energy at 298.15K	-225.651584
HF Energy	-224.884272
Nuclear repulsion energy	163.223810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3684	3684
2	A'	3331	3331
3	A'	3307	3307
4	A'	3303	3303
5	A'	1548	1548
6	A'	1513	1513
7	A'	1466	1466
8	A'	1377	1377
9	A'	1293	1293
10	A'	1183	1183
11	A'	1162	1162
12	A'	1113	1113
13	A'	1092	1092
14	A'	942	942
15	A'	906	906
16	A"	748	748
17	A"	702	702
18	A"	663	663
19	A"	634	634
20	A"	548	548
21	A"	262	262

Atom	x (Å)	y (Å)
N1	0.000	1.103
C2	-1.089	0.283
C3	1.117	0.305
N4	-0.740	-0.991
C5	0.635	-0.982
H6	-0.012	2.111
H7	-2.098	0.662
H8	2.114	0.709
H9	1.199	-1.899

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3639	1.3733	2.2210	2.1802	1.0077	2.1436	2.1503	3.2333
C2	1.3639		2.2064	1.3203	2.1383	2.1220	1.0772	3.2314	3.1619
C3	1.3733	2.2064		2.2641	1.3742	2.1306	3.2345	1.0757	2.2054
N4	2.2210	1.3203	2.2641		1.3748	3.1859	2.1385	3.3216	2.1415
C5	2.1802	2.1383	1.3742	1.3748		3.1603	3.1888	2.2467	1.0768
H6	1.0077	2.1220	2.1306	3.1859	3.1603		2.5394	2.5470	4.1894
H7	2.1436	1.0772	3.2345	2.1385	3.1888	2.5394		4.2117	4.1746
H8	2.1503	3.2314	1.0757	3.3216	2.2467	2.5470	4.2117		2.7640
H9	3.2333	3.1619	2.2054	2.1415	1.0768	4.1894	4.1746	2.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.660	N1	C2	H7	122.394
N1	C3	C5	105.027	N1	C3	H8	122.345
C2	N1	C3	107.428	C2	N1	H6	126.293
C2	N4	C5	104.991	C3	N1	H6	126.280
C3	C5	N4	110.894	C3	C5	H9	127.847
N4	C2	H7	125.946	N4	C5	H9	121.259
C5	C3	H8	132.627

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

using model chemistry: ROMP2/TZVP

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	-0.157
2	C	-0.043
3	C	-0.154
4	N	-0.164
5	C	-0.090
6	H	0.250
7	H	0.119
8	H	0.126
9	H	0.114

<r²>	80.093
(<r²>)^1/2	8.949

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

using model chemistry: ROMP2/TZVP

States and conformations

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