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	hartrees
Energy at 0K	-226.251850
Energy at 298.15K	-226.257797
HF Energy	-226.251850
Nuclear repulsion energy	162.660107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3618	3518	43.89
2	A'	3278	3187	2.66
3	A'	3251	3161	1.87
4	A'	3244	3154	6.53
5	A'	1556	1513	9.17
6	A'	1508	1466	17.43
7	A'	1445	1405	10.33
8	A'	1367	1330	6.20
9	A'	1268	1233	0.57
10	A'	1173	1141	4.14
11	A'	1141	1109	3.30
12	A'	1091	1061	21.62
13	A'	1074	1044	30.74
14	A'	929	904	1.94
15	A'	889	865	8.87
16	A"	857	834	5.63
17	A"	801	779	38.80
18	A"	724	704	24.43
19	A"	678	659	1.21
20	A"	643	625	14.44
21	A"	519	505	76.08

Atom	x (Å)	y (Å)
N1	0.000	1.107
C2	-1.091	0.282
C3	1.122	0.303
N4	-0.744	-0.992
C5	0.635	-0.985
H6	-0.010	2.121
H7	-2.109	0.666
H8	2.126	0.716
H9	1.203	-1.913

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3678	1.3806	2.2270	2.1865	1.0135	2.1542	2.1618	3.2508
C2	1.3678		2.2133	1.3201	2.1412	2.1329	1.0877	3.2463	3.1748
C3	1.3806	2.2133		2.2718	1.3771	2.1411	3.2512	1.0857	2.2174
N4	2.2270	1.3201	2.2718		1.3796	3.1979	2.1469	3.3403	2.1541
C5	2.1865	2.1412	1.3771	1.3796		3.1718	3.2022	2.2623	1.0878
H6	1.0135	2.1329	2.1411	3.1979	3.1718		2.5537	2.5560	4.2117
H7	2.1542	1.0877	3.2512	2.1469	3.2022	2.5537		4.2351	4.1972
H8	2.1618	3.2463	1.0857	3.3403	2.2623	2.5560	4.2351		2.7866
H9	3.2508	3.1748	2.2174	2.1541	1.0878	4.2117	4.1972	2.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.882	N1	C2	H7	122.228
N1	C3	C5	104.905	N1	C3	H8	122.002
C2	N1	C3	107.278	C2	N1	H6	126.561
C2	N4	C5	104.938	C3	N1	H6	126.161
C3	C5	N4	110.996	C3	C5	H9	127.824
N4	C2	H7	125.890	N4	C5	H9	121.179
C5	C3	H8	133.092

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

using model chemistry: TPSSh/cc-pVDZ

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	-0.097
2	C	0.153
3	C	0.019
4	N	-0.249
5	C	0.024
6	H	0.100
7	H	0.029
8	H	0.017
9	H	0.004

	x	y	z	Total
	1.012	3.506	0.000	3.649
CHELPG
AIM
ESP

	x	y	z
x	7.450	-0.237	0.000
y	-0.237	7.048	0.000
z	0.000	0.000	2.973

<r²>	80.056
(<r²>)^1/2	8.947

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

using model chemistry: TPSSh/cc-pVDZ

States and conformations

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