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	hartrees
Energy at 0K	-226.188883
Energy at 298.15K	-226.194888
HF Energy	-226.188883
Nuclear repulsion energy	163.603429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3541	57.30
2	A'	3282	3161	1.46
3	A'	3252	3132	0.53
4	A'	3248	3128	6.21
5	A'	1567	1509	13.20
6	A'	1513	1457	17.65
7	A'	1450	1397	12.82
8	A'	1379	1328	6.55
9	A'	1280	1233	0.51
10	A'	1183	1139	4.08
11	A'	1151	1109	2.80
12	A'	1101	1061	27.04
13	A'	1082	1042	33.98
14	A'	946	911	2.28
15	A'	907	874	8.25
16	A"	873	841	4.51
17	A"	820	789	35.25
18	A"	733	706	38.31
19	A"	686	660	3.82
20	A"	650	626	14.11
21	A"	546	526	94.48

Atom	x (Å)	y (Å)
N1	0.000	1.102
C2	-1.086	0.281
C3	1.116	0.300
N4	-0.740	-0.983
C5	0.632	-0.981
H6	-0.008	2.108
H7	-2.098	0.660
H8	2.115	0.703
H9	1.196	-1.902

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3616	1.3741	2.2114	2.1766	1.0064	2.1440	2.1525	3.2332
C2	1.3616		2.2025	1.3101	2.1323	2.1218	1.0803	3.2296	3.1582
C3	1.3741	2.2025		2.2554	1.3691	2.1290	3.2341	1.0779	2.2036
N4	2.2114	1.3101	2.2554		1.3719	3.1760	2.1315	3.3156	2.1426
C5	2.1766	2.1323	1.3691	1.3719		3.1548	3.1857	2.2443	1.0798
H6	1.0064	2.1218	2.1290	3.1760	3.1548		2.5427	2.5458	4.1871
H7	2.1440	1.0803	3.2341	2.1315	3.1857	2.5427		4.2136	4.1730
H8	2.1525	3.2296	1.0779	3.3156	2.2443	2.5458	4.2136		2.7635
H9	3.2332	3.1582	2.2036	2.1426	1.0798	4.1871	4.1730	2.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.716	N1	C2	H7	122.382
N1	C3	C5	105.016	N1	C3	H8	122.307
C2	N1	C3	107.232	C2	N1	H6	126.623
C2	N4	C5	105.294	C3	N1	H6	126.145
C3	C5	N4	110.742	C3	C5	H9	127.885
N4	C2	H7	125.902	N4	C5	H9	121.373
C5	C3	H8	132.677

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

using model chemistry: B3PW91/6-311G**

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	-0.354
2	C	0.169
3	C	0.001
4	N	-0.323
5	C	-0.081
6	H	0.235
7	H	0.122
8	H	0.118
9	H	0.112

	x	y	z	Total
	1.105	3.598	0.000	3.764
CHELPG
AIM
ESP

	x	y	z
x	7.375	-0.168	0.000
y	-0.168	7.049	0.000
z	0.000	0.000	3.379

<r²>	79.415
(<r²>)^1/2	8.911

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

using model chemistry: B3PW91/6-311G**

States and conformations

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