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	hartrees
Energy at 0K	-225.984190
Energy at 298.15K	-225.990119
HF Energy	-225.984190
Nuclear repulsion energy	165.875742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3126	22.89
2	A₁	2995	2970	0.40
3	A₁	1671	1656	17.08
4	A₁	1373	1361	0.24
5	A₁	1326	1314	25.06
6	A₁	1239	1228	6.76
7	A₁	1011	1002	3.13
8	A₁	895	887	13.30
9	A₂	1104	1095	0.00
10	A₂	886	879	0.00
11	A₂	530	525	0.00
12	B₁	3035	3009	0.00
13	B₁	966	958	16.21
14	B₁	794	788	4.19
15	B₁	356	353	34.47
16	B₂	3137	3110	15.47
17	B₂	1727	1712	0.87
18	B₂	1343	1332	41.85
19	B₂	1192	1182	1.41
20	B₂	1058	1049	20.27
21	B₂	924	916	81.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.206
N2	0.000	0.997	0.284
N3	0.000	-0.997	0.284
C4	0.000	0.732	-0.953
C5	0.000	-0.732	-0.953
H6	-0.899	0.000	1.851
H7	0.899	0.000	1.851
H8	0.000	1.495	-1.739
H9	0.000	-1.495	-1.739

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3578	1.3578	2.2800	2.2800	1.1064	1.1064	3.3031	3.3031
N2	1.3578		1.9939	1.2656	2.1261	2.0631	2.0631	2.0840	3.2102
N3	1.3578	1.9939		2.1261	1.2656	2.0631	2.0631	3.2102	2.0840
C4	2.2800	1.2656	2.1261		1.4638	3.0343	3.0343	1.0957	2.3618
C5	2.2800	2.1261	1.2656	1.4638		3.0343	3.0343	2.3618	1.0957
H6	1.1064	2.0631	2.0631	3.0343	3.0343		1.7983	3.9916	3.9916
H7	1.1064	2.0631	2.0631	3.0343	3.0343	1.7983		3.9916	3.9916
H8	3.3031	2.0840	3.2102	1.0957	2.3618	3.9916	3.9916		2.9905
H9	3.3031	3.2102	2.0840	2.3618	1.0957	3.9916	3.9916	2.9905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	120.669	C1	N3	C5	120.669
N2	C1	N3	94.485	N2	C1	H6	113.305
N2	C1	H7	113.305	N2	C4	C5	102.089
N2	C4	H8	123.748	N3	C1	H6	113.305
N3	C1	H7	113.305	N3	C5	C4	102.089
N3	C5	H9	123.748	C4	C5	H9	134.164
C5	C4	H8	134.164	H6	C1	H7	108.712

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

using model chemistry: B97D3/cc-pVDZ

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	0.201
2	N	-0.196
3	N	-0.196
4	C	0.031
5	C	0.031
6	H	0.066
7	H	0.066
8	H	-0.002
9	H	-0.002

<r²>	77.574
(<r²>)^1/2	8.808

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

using model chemistry: B97D3/cc-pVDZ

States and conformations

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