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	hartrees
Energy at 0K	-226.179753
Energy at 298.15K	-226.185752
HF Energy	-226.179753
Nuclear repulsion energy	163.574576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3540	66.44
2	A'	3323	3163	0.77
3	A'	3297	3138	0.92
4	A'	3293	3134	4.25
5	A'	1586	1510	13.97
6	A'	1531	1458	22.90
7	A'	1469	1398	14.25
8	A'	1402	1335	7.39
9	A'	1294	1232	0.70
10	A'	1197	1139	3.89
11	A'	1165	1108	3.53
12	A'	1116	1062	29.63
13	A'	1092	1039	33.98
14	A'	947	901	2.43
15	A'	908	864	5.91
16	A"	879	837	5.24
17	A"	823	783	42.84
18	A"	737	702	47.84
19	A"	684	651	3.79
20	A"	648	616	14.82
21	A"	541	515	100.44

Atom	x (Å)	y (Å)
N1	0.000	1.101
C2	-1.087	0.282
C3	1.116	0.301
N4	-0.739	-0.983
C5	0.632	-0.982
H6	-0.011	2.107
H7	-2.098	0.660
H8	2.116	0.703
H9	1.196	-1.903

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3608	1.3736	2.2114	2.1774	1.0061	2.1440	2.1531	3.2336
C2	1.3608		2.2027	1.3117	2.1338	2.1186	1.0799	3.2301	3.1596
C3	1.3736	2.2027		2.2559	1.3709	2.1296	3.2342	1.0779	2.2051
N4	2.2114	1.3117	2.2559		1.3716	3.1748	2.1321	3.3158	2.1424
C5	2.1774	2.1338	1.3709	1.3716		3.1558	3.1863	2.2453	1.0795
H6	1.0061	2.1186	2.1296	3.1748	3.1558		2.5396	2.5488	4.1881
H7	2.1440	1.0799	3.2342	2.1321	3.1863	2.5396		4.2142	4.1735
H8	2.1531	3.2301	1.0779	3.3158	2.2453	2.5488	4.2142		2.7640
H9	3.2336	3.1596	2.2051	2.1424	1.0795	4.1881	4.1735	2.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.660	N1	C2	H7	122.486
N1	C3	C5	105.000	N1	C3	H8	122.409
C2	N1	C3	107.322	C2	N1	H6	126.384
C2	N4	C5	105.330	C3	N1	H6	126.294
C3	C5	N4	110.687	C3	C5	H9	127.894
N4	C2	H7	125.854	N4	C5	H9	121.420
C5	C3	H8	132.591

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.348
2	C	0.030
3	C	-0.117
4	N	-0.278
5	C	-0.123
6	H	0.327
7	H	0.169
8	H	0.178
9	H	0.161

	x	y	z	Total
	1.195	3.707	0.000	3.895
CHELPG
AIM
ESP

	x	y	z
x	7.930	0.008	0.000
y	0.008	7.656	0.000
z	0.000	0.000	4.475

<r²>	79.760
(<r²>)^1/2	8.931

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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