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	hartrees
Energy at 0K	-226.149554
Energy at 298.15K	-226.155381
HF Energy	-226.149554
Nuclear repulsion energy	161.933830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3529	28.38
2	A'	3203	3185	3.53
3	A'	3177	3159	2.00
4	A'	3171	3154	6.53
5	A'	1499	1490	10.26
6	A'	1449	1441	13.55
7	A'	1375	1367	13.25
8	A'	1311	1304	6.58
9	A'	1245	1238	0.36
10	A'	1119	1113	5.32
11	A'	1116	1110	2.36
12	A'	1063	1057	13.70
13	A'	1043	1037	29.70
14	A'	915	910	1.19
15	A'	875	871	11.18
16	A"	814	810	9.15
17	A"	762	757	31.56
18	A"	688	684	12.24
19	A"	664	661	1.87
20	A"	625	622	13.73
21	A"	497	494	71.34

Atom	x (Å)	y (Å)
N1	0.000	1.113
C2	-1.099	0.284
C3	1.128	0.302
N4	-0.748	-0.995
C5	0.641	-0.990
H6	-0.006	2.127
H7	-2.114	0.670
H8	2.128	0.719
H9	1.206	-1.917

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3768	1.3892	2.2364	2.1983	1.0143	2.1600	2.1645	3.2611
C2	1.3768		2.2272	1.3260	2.1562	2.1434	1.0859	3.2566	3.1869
C3	1.3892	2.2272		2.2803	1.3809	2.1486	3.2629	1.0836	2.2205
N4	2.2364	1.3260	2.2803		1.3883	3.2090	2.1537	3.3477	2.1602
C5	2.1983	2.1562	1.3809	1.3883		3.1835	3.2161	2.2655	1.0858
H6	1.0143	2.1434	2.1486	3.2090	3.1835		2.5631	2.5569	4.2218
H7	2.1600	1.0859	3.2629	2.1537	3.2161	2.5631		4.2427	4.2088
H8	2.1645	3.2566	1.0836	3.3477	2.2655	2.5569	4.2427		2.7925
H9	3.2611	3.1869	2.2205	2.1602	1.0858	4.2218	4.2088	2.7925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.660	N1	C2	H7	122.140
N1	C3	C5	105.045	N1	C3	H8	121.677
C2	N1	C3	107.256	C2	N1	H6	126.714
C2	N4	C5	105.172	C3	N1	H6	126.029
C3	C5	N4	110.867	C3	C5	H9	127.966
N4	C2	H7	126.200	N4	C5	H9	121.167
C5	C3	H8	133.279

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

using model chemistry: BLYP/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	-0.183
2	C	0.019
3	C	-0.092
4	N	-0.232
5	C	-0.056
6	H	0.244
7	H	0.109
8	H	0.105
9	H	0.086

	x	y	z	Total
	1.051	3.380	0.000	3.540
CHELPG
AIM
ESP

	x	y	z
x	7.571	-0.222	0.000
y	-0.222	7.249	0.000
z	0.000	0.000	3.122

<r²>	80.606
(<r²>)^1/2	8.978

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

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

States and conformations

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