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	hartrees
Energy at 0K	-223.084260
Energy at 298.15K	-223.089734
HF Energy	-223.084260
Nuclear repulsion energy	158.191765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3654	3339	33.15
2	A'	3458	3159	9.27
3	A'	3429	3133	17.79
4	A'	3427	3131	13.34
5	A'	1586	1449	14.61
6	A'	1527	1395	6.77
7	A'	1474	1346	7.03
8	A'	1361	1244	13.14
9	A'	1249	1141	0.06
10	A'	1155	1056	9.08
11	A'	1136	1037	6.07
12	A'	1096	1001	9.84
13	A'	1066	974	6.83
14	A'	918	839	1.36
15	A'	880	804	3.63
16	A"	858	784	1.83
17	A"	766	700	26.97
18	A"	731	668	6.87
19	A"	638	583	2.76
20	A"	621	567	10.43
21	A"	448	410	76.26

Atom	x (Å)	y (Å)
N1	0.000	1.139
C2	-1.123	0.284
C3	1.149	0.311
N4	-0.773	-1.043
C5	0.665	-0.990
H6	-0.001	2.191
H7	-2.150	0.685
H8	2.161	0.740
H9	1.255	-1.919

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.4113	1.4156	2.3147	2.2301	1.0522	2.1974	2.1978	3.3055
C2	1.4113		2.2718	1.3723	2.1954	2.2124	1.1026	3.3157	3.2417
C3	1.4156	2.2718		2.3512	1.3882	2.2035	3.3198	1.0994	2.2331
N4	2.3147	1.3723	2.3512		1.4393	3.3248	2.2095	3.4336	2.2095
C5	2.2301	2.1954	1.3882	1.4393		3.2499	3.2758	2.2869	1.1008
H6	1.0522	2.2124	2.2035	3.3248	3.2499		2.6238	2.6044	4.2979
H7	2.1974	1.1026	3.3198	2.2095	3.2758	2.6238		4.3117	4.2869
H8	2.1978	3.3157	1.0994	3.4336	2.2869	2.6044	4.3117		2.8091
H9	3.3055	3.2417	2.2331	2.2095	1.1008	4.2979	4.2869	2.8091

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.512	N1	C2	H7	121.387
N1	C3	C5	105.376	N1	C3	H8	121.308
C2	N1	C3	106.959	C2	N1	H6	127.202
C2	N4	C5	102.650	C3	N1	H6	125.838
C3	C5	N4	112.502	C3	C5	H9	127.204
N4	C2	H7	126.100	N4	C5	H9	120.294
C5	C3	H8	133.316

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

using model chemistry: PBEPBE/STO-3G

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	-0.242
2	C	0.046
3	C	-0.039
4	N	-0.228
5	C	-0.053
6	H	0.231
7	H	0.099
8	H	0.097
9	H	0.089

	x	y	z	Total
	1.031	3.444	0.000	3.595
CHELPG
AIM
ESP

	x	y	z
x	4.700	-0.277	0.000
y	-0.277	4.633	0.000
z	0.000	0.000	0.817

<r²>	82.451
(<r²>)^1/2	9.080

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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