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	hartrees
Energy at 0K	-225.571224
Energy at 298.15K	-225.577170
HF Energy	-224.813302
Nuclear repulsion energy	159.665293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	3256	12.47
2	A'	3233	3233	8.34
3	A'	3087	3087	4.11
4	A'	1689	1689	34.38
5	A'	1606	1606	10.25
6	A'	1422	1422	12.53
7	A'	1338	1338	20.72
8	A'	1325	1325	8.85
9	A'	1276	1276	3.96
10	A'	1048	1048	48.88
11	A'	1020	1020	12.21
12	A'	957	957	1.86
13	A'	888	888	6.27
14	A'	880	880	11.33
15	A"	3136	3136	3.33
16	A"	1171	1171	0.46
17	A"	1014	1014	14.91
18	A"	968	968	0.39
19	A"	768	768	5.07
20	A"	562	562	20.27
21	A"	368	368	5.33

Atom	x (Å)	y (Å)	z (Å)
N1	-1.212	0.358	0.000
C2	0.000	1.139	0.000
N3	1.125	0.509	0.000
C4	0.740	-0.905	0.000
C5	-0.769	-0.858	0.000
H6	-0.073	2.230	0.000
H7	1.149	-1.416	0.890
H8	1.149	-1.416	-0.890
H9	-1.441	-1.723	0.000

	N1	C2	N3	C4	C5	H6	H7	H8	H9
N1		1.4421	2.3419	2.3249	1.2941	2.1915	3.0842	3.0842	2.0929
C2	1.4421		1.2895	2.1736	2.1400	1.0937	2.9397	2.9397	3.2041
N3	2.3419	1.2895		1.4648	2.3354	2.0976	2.1211	2.1211	3.4007
C4	2.3249	2.1736	1.4648		1.5097	3.2388	1.1050	1.1050	2.3298
C5	1.2941	2.1400	2.3354	1.5097		3.1656	2.1864	2.1864	1.0954
H6	2.1915	1.0937	2.0976	3.2388	3.1656		3.9476	3.9476	4.1828
H7	3.0842	2.9397	2.1211	1.1050	2.1864	3.9476		1.7804	2.7557
H8	3.0842	2.9397	2.1211	1.1050	2.1864	3.9476	1.7804		2.7557
H9	2.0929	3.2041	3.4007	2.3298	1.0954	4.1828	2.7557	2.7557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N3	117.930	N1	C2	H6	118.953
N1	C5	C4	111.802	N1	C5	H9	122.088
C2	N1	C5	102.774	C2	N3	C4	104.035
N3	C2	H6	123.117	N3	C4	C5	103.458
N3	C4	H7	110.472	N3	C4	H8	110.472
C4	C5	H9	126.110	C5	C4	H7	112.561
C5	C4	H8	112.561	H7	C4	H8	107.337

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

using model chemistry: CCSD=FULL/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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All results from a given calculation for C3H4N2 (4H-Imidazole)

using model chemistry: CCSD=FULL/cc-pVDZ

States and conformations

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