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	hartrees
Energy at 0K	-226.105689
Energy at 298.15K	-226.111600
HF Energy	-226.105689
Nuclear repulsion energy	160.859189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3102	16.14
2	A'	3222	3082	10.45
3	A'	3061	2929	1.24
4	A'	1679	1606	43.78
5	A'	1580	1511	12.07
6	A'	1423	1362	20.96
7	A'	1338	1280	25.63
8	A'	1319	1262	5.70
9	A'	1274	1219	7.25
10	A'	1056	1010	54.73
11	A'	1018	974	16.68
12	A'	955	913	3.13
13	A'	888	850	2.40
14	A'	882	844	14.00
15	A"	3099	2964	1.22
16	A"	1169	1118	0.24
17	A"	1005	962	10.92
18	A"	962	921	0.67
19	A"	753	721	6.38
20	A"	569	544	21.85
21	A"	368	352	8.72

Atom	x (Å)	y (Å)	z (Å)
N1	-1.199	0.361	0.000
C2	0.000	1.130	0.000
N3	1.119	0.501	0.000
C4	0.730	-0.898	0.000
C5	-0.766	-0.852	0.000
H6	-0.070	2.214	0.000
H7	1.140	-1.413	0.880
H8	1.140	-1.413	-0.880
H9	-1.438	-1.707	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4240	2.3218	2.3034	1.2886	2.1695	3.0646	3.0646	2.0827
C2	1.4240		1.2839	2.1554	2.1254	1.0864	2.9227	2.9227	3.1813
N3	2.3218	1.2839		1.4516	2.3205	2.0858	2.1067	2.1067	3.3787
C4	2.3034	2.1554	1.4516		1.4969	3.2133	1.0993	1.0993	2.3146
C5	1.2886	2.1254	2.3205	1.4969		3.1447	2.1729	2.1729	1.0876
H6	2.1695	1.0864	2.0858	3.2133	3.1447		3.9239	3.9239	4.1535
H7	3.0646	2.9227	2.1067	1.0993	2.1729	3.9239		1.7608	2.7400
H8	3.0646	2.9227	2.1067	1.0993	2.1729	3.9239	1.7608		2.7400
H9	2.0827	3.1813	3.3787	2.3146	1.0876	4.1535	2.7400	2.7400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.968	N1	C2	H6	118.975
N1	C5	C4	111.349	N1	C5	H9	122.216
C2	N1	C5	103.063	C2	N3	C4	103.816
N3	C2	H6	123.057	N3	C4	C5	103.804
N3	C4	H7	110.596	N3	C4	H8	110.596
C4	C5	H9	126.435	C5	C4	H7	112.747
C5	C4	H8	112.747	H7	C4	H8	106.429

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)

using model chemistry: B3PW91/6-31G*

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	-0.377
2	C	0.155
3	N	-0.365
4	C	-0.280
5	C	0.047
6	H	0.189
7	H	0.221
8	H	0.221
9	H	0.189

	x	y	z	Total
	0.037	-2.107	0.000	2.107
CHELPG
AIM
ESP

	x	y	z
x	6.115	-0.358	0.000
y	-0.358	7.238	0.000
z	0.000	0.000	3.441

<r²>	81.126
(<r²>)^1/2	9.007

All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₃H₄N₂ (4H-Imidazole)