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	hartrees
Energy at 0K	-226.123787
Energy at 298.15K	-226.129698
HF Energy	-226.123787
Nuclear repulsion energy	160.237802

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3086	28.71
2	A₁	2989	2947	3.44
3	A₁	1490	1469	7.44
4	A₁	1362	1343	19.41
5	A₁	1311	1293	8.16
6	A₁	979	965	0.95
7	A₁	944	930	1.59
8	A₁	824	813	4.84
9	A₂	1148	1132	0.00
10	A₂	947	934	0.00
11	A₂	562	554	0.00
12	B₁	3018	2975	1.32
13	B₁	991	977	25.05
14	B₁	806	795	1.29
15	B₁	390	385	28.63
16	B₂	3114	3070	14.35
17	B₂	1592	1570	0.55
18	B₂	1254	1236	0.78
19	B₂	1220	1203	0.01
20	B₂	931	918	84.86
21	B₂	885	873	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.131
N2	0.000	1.197	0.296
N3	0.000	-1.197	0.296
C4	0.000	0.738	-0.911
C5	0.000	-0.738	-0.911
H6	-0.882	0.000	1.786
H7	0.882	0.000	1.786
H8	0.000	1.387	-1.783
H9	0.000	-1.387	-1.783

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.4592	1.4592	2.1705	2.1705	1.0985	1.0985	3.2272	3.2272
N2	1.4592		2.3934	1.2904	2.2798	2.1048	2.1048	2.0875	3.3163
N3	1.4592	2.3934		2.2798	1.2904	2.1048	2.1048	3.3163	2.0875
C4	2.1705	1.2904	2.2798		1.4758	2.9312	2.9312	1.0877	2.2973
C5	2.1705	2.2798	1.2904	1.4758		2.9312	2.9312	2.2973	1.0877
H6	1.0985	2.1048	2.1048	2.9312	2.9312		1.7636	3.9293	3.9293
H7	1.0985	2.1048	2.1048	2.9312	2.9312	1.7636		3.9293	3.9293
H8	3.2272	2.0875	3.3163	1.0877	2.2973	3.9293	3.9293		2.7745
H9	3.2272	3.3163	2.0875	2.2973	1.0877	3.9293	3.9293	2.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	112.325	C1	N3	C5	112.325
N2	C1	N3	103.328	N2	C1	H6	110.988
N2	C1	H7	110.988	N2	C4	C5	106.011
N2	C4	H8	122.827	N3	C1	H6	110.988
N3	C1	H7	110.988	N3	C5	C4	106.011
N3	C5	H9	122.827	C4	C5	H9	131.162
C5	C4	H8	131.162	H6	C1	H7	109.458

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: B97D3/cc-pVTZ

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	C	0.031
2	N	-0.172
3	N	-0.172
4	C	-0.051
5	C	-0.051
6	H	0.101
7	H	0.101
8	H	0.106
9	H	0.106

<r²>	81.815
(<r²>)^1/2	9.045

All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)