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	hartrees
Energy at 0K	-226.174312
Energy at 298.15K	-226.180348
HF Energy	-226.174312
Nuclear repulsion energy	161.003546

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3540	52.16
2	A'	3328	3199	2.47
3	A'	3308	3180	2.36
4	A'	3298	3170	3.38
5	A'	1537	1478	15.39
6	A'	1478	1421	11.87
7	A'	1402	1348	15.48
8	A'	1354	1302	7.15
9	A'	1278	1229	0.74
10	A'	1164	1119	0.27
11	A'	1135	1091	7.83
12	A'	1099	1057	23.82
13	A'	1065	1024	47.18
14	A'	943	907	3.74
15	A'	906	870	7.88
16	A"	892	857	1.88
17	A"	824	792	54.04
18	A"	765	736	60.75
19	A"	679	653	7.95
20	A"	664	638	127.91
21	A"	628	603	31.06

Atom	x (Å)	y (Å)
N1	0.000	1.120
C2	-1.112	0.290
C3	1.134	0.304
N4	-0.750	-0.997
C5	0.651	-0.999
H6	-0.007	2.131
H7	-2.126	0.659
H8	2.137	0.700
H9	1.208	-1.922

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3871	1.3973	2.2461	2.2161	1.0109	2.1748	2.1777	3.2732
C2	1.3871		2.2457	1.3370	2.1831	2.1468	1.0792	3.2741	3.2056
C3	1.3973	2.2457		2.2899	1.3892	2.1539	3.2790	1.0782	2.2270
N4	2.2461	1.3370	2.2899		1.4009	3.2151	2.1530	3.3490	2.1662
C5	2.2161	2.1831	1.3892	1.4009		3.1976	3.2336	2.2570	1.0789
H6	1.0109	2.1468	2.1539	3.2151	3.1976		2.5797	2.5771	4.2310
H7	2.1748	1.0792	3.2790	2.1530	3.2336	2.5797		4.2626	4.2166
H8	2.1777	3.2741	1.0782	3.3490	2.2570	2.5771	4.2626		2.7815
H9	3.2732	3.2056	2.2270	2.1662	1.0789	4.2310	4.2166	2.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.070	N1	C2	H7	123.248
N1	C3	C5	105.369	N1	C3	H8	122.698
C2	N1	C3	107.519	C2	N1	H6	126.370
C2	N4	C5	105.732	C3	N1	H6	126.111
C3	C5	N4	110.310	C3	C5	H9	128.491
N4	C2	H7	125.682	N4	C5	H9	121.199
C5	C3	H8	131.933

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

using model chemistry: B3LYP/SDD

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	-0.331
2	C	-0.184
3	C	-0.200
4	N	-0.097
5	C	-0.265
6	H	0.312
7	H	0.255
8	H	0.260
9	H	0.250

	x	y	z	Total
	1.381	3.906	0.000	4.143
CHELPG
AIM
ESP

	x	y	z
x	7.120	-0.110	0.000
y	-0.110	6.963	0.000
z	0.000	0.000	2.834

<r²>	81.714
(<r²>)^1/2	9.040

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

using model chemistry: B3LYP/SDD

States and conformations

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