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	hartrees
Energy at 0K	-225.976697
Energy at 298.15K	-225.982702
HF Energy	-225.976697
Nuclear repulsion energy	163.399071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3687	3545	64.23
2	A'	3307	3180	0.63
3	A'	3275	3149	0.61
4	A'	3270	3144	4.70
5	A'	1582	1521	12.44
6	A'	1533	1474	17.10
7	A'	1475	1418	9.04
8	A'	1398	1345	7.07
9	A'	1274	1225	1.15
10	A'	1206	1160	3.78
11	A'	1150	1106	2.73
12	A'	1104	1061	30.31
13	A'	1084	1042	26.42
14	A'	944	907	2.22
15	A'	904	869	8.18
16	A"	874	840	3.41
17	A"	820	789	32.02
18	A"	735	707	31.62
19	A"	689	662	2.62
20	A"	654	629	12.69
21	A"	536	515	84.93

Atom	x (Å)	y (Å)
N1	0.000	1.102
C2	-1.085	0.281
C3	1.116	0.303
N4	-0.740	-0.986
C5	0.631	-0.982
H6	-0.012	2.112
H7	-2.103	0.664
H8	2.122	0.711
H9	1.201	-1.909

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3603	1.3726	2.2151	2.1771	1.0102	2.1483	2.1576	3.2410
C2	1.3603		2.2012	1.3130	2.1307	2.1221	1.0881	3.2356	3.1654
C3	1.3726	2.2012		2.2600	1.3731	2.1318	3.2397	1.0855	2.2130
N4	2.2151	1.3130	2.2600		1.3716	3.1823	2.1403	3.3276	2.1494
C5	2.1771	2.1307	1.3731	1.3716		3.1598	3.1917	2.2558	1.0878
H6	1.0102	2.1221	2.1318	3.1823	3.1598		2.5436	2.5523	4.1993
H7	2.1483	1.0881	3.2397	2.1403	3.1917	2.5436		4.2255	4.1878
H8	2.1576	3.2356	1.0855	3.3276	2.2558	2.5523	4.2255		2.7769
H9	3.2410	3.1654	2.2130	2.1494	1.0878	4.1993	4.1878	2.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.893	N1	C2	H7	122.276
N1	C3	C5	104.913	N1	C3	H8	122.309
C2	N1	C3	107.301	C2	N1	H6	126.440
C2	N4	C5	105.041	C3	N1	H6	126.259
C3	C5	N4	110.852	C3	C5	H9	127.732
N4	C2	H7	125.831	N4	C5	H9	121.416
C5	C3	H8	132.778

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

using model chemistry: PBE1PBE/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	-0.103
2	C	0.145
3	C	0.011
4	N	-0.244
5	C	0.009
6	H	0.106
7	H	0.037
8	H	0.027
9	H	0.013

	x	y	z	Total
	1.017	3.554	0.000	3.696
CHELPG
AIM
ESP

	x	y	z
x	7.308	-0.234	0.000
y	-0.234	6.899	0.000
z	0.000	0.000	2.969

<r²>	79.506
(<r²>)^1/2	8.917

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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