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	hartrees
Energy at 0K	-226.021935
Energy at 298.15K	-226.027787
HF Energy	-226.021935
Nuclear repulsion energy	162.540800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3521	39.79
2	A'	3210	3174	1.10
3	A'	3182	3146	0.34
4	A'	3179	3143	4.95
5	A'	1507	1490	9.84
6	A'	1456	1440	16.42
7	A'	1388	1373	12.18
8	A'	1329	1314	6.18
9	A'	1242	1228	0.43
10	A'	1143	1130	3.71
11	A'	1117	1104	3.72
12	A'	1070	1058	26.89
13	A'	1048	1037	30.48
14	A'	918	907	2.32
15	A'	877	868	8.15
16	A"	816	807	9.13
17	A"	755	746	49.99
18	A"	692	684	27.93
19	A"	663	656	2.14
20	A"	626	619	16.44
21	A"	505	500	76.25

Atom	x (Å)	y (Å)
N1	0.000	1.108
C2	-1.095	0.283
C3	1.123	0.303
N4	-0.743	-0.990
C5	0.637	-0.987
H6	-0.007	2.123
H7	-2.113	0.663
H8	2.127	0.712
H9	1.203	-1.914

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3711	1.3818	2.2259	2.1892	1.0148	2.1590	2.1637	3.2523
C2	1.3711		2.2178	1.3208	2.1470	2.1379	1.0868	3.2505	3.1786
C3	1.3818	2.2178		2.2698	1.3777	2.1421	3.2556	1.0846	2.2177
N4	2.2259	1.3208	2.2698		1.3797	3.1990	2.1475	3.3369	2.1537
C5	2.1892	2.1470	1.3777	1.3797		3.1752	3.2067	2.2597	1.0862
H6	1.0148	2.1379	2.1421	3.1990	3.1752		2.5624	2.5579	4.2137
H7	2.1590	1.0868	3.2556	2.1475	3.2067	2.5624		4.2402	4.1994
H8	2.1637	3.2505	1.0846	3.3369	2.2597	2.5579	4.2402		2.7836
H9	3.2523	3.1786	2.2177	2.1537	1.0862	4.2137	4.1994	2.7836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	111.550	N1	C2	H7	122.478
N1	C3	C5	104.998	N1	C3	H8	122.169
C2	N1	C3	107.338	C2	N1	H6	126.640
C2	N4	C5	105.303	C3	N1	H6	126.022
C3	C5	N4	110.811	C3	C5	H9	127.938
N4	C2	H7	125.972	N4	C5	H9	121.251
C5	C3	H8	132.833

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

using model chemistry: PBEPBE/TZVP

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	-0.112
2	C	-0.125
3	C	-0.122
4	N	-0.081
5	C	-0.146
6	H	0.236
7	H	0.114
8	H	0.117
9	H	0.117

	x	y	z	Total
	1.134	3.594	0.000	3.769
CHELPG
AIM
ESP

	x	y	z
x	8.096	-0.068	0.000
y	-0.068	7.781	0.000
z	0.000	0.000	4.249

<r²>	80.600
(<r²>)^1/2	8.978

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

using model chemistry: PBEPBE/TZVP

States and conformations

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