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	hartrees
Energy at 0K	-38.841962
Energy at 298.15K	-38.847799
HF Energy	-38.119379
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3488	84.37
2	A'	3300	3145	0.99
3	A'	3283	3128	3.02
4	A'	3275	3121	1.59
5	A'	1536	1464	4.51
6	A'	1492	1421	6.60
7	A'	1447	1378	11.60
8	A'	1365	1300	2.90
9	A'	1277	1217	1.86
10	A'	1176	1120	1.02
11	A'	1152	1098	13.01
12	A'	1063	1013	14.78
13	A'	1058	1008	30.94
14	A'	920	877	1.57
15	A'	904	862	8.59
16	A"	799	761	8.77
17	A"	783	746	79.26
18	A"	694	661	53.51
19	A"	669	637	49.41
20	A"	611	582	0.01
21	A"	477	455	37.58

Atom	x (Å)	y (Å)
H1	2.116	0.715
C2	1.119	0.292
H3	1.248	-1.927
C4	0.651	-1.024
H5	-1.512	-1.689
C6	-0.762	-0.909
N7	-1.168	0.389
H8	-0.043	2.098
N9	0.000	1.084

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0827	2.7805	2.2740	4.3526	3.3038	3.3003	2.5635	2.1478
C2	1.0827		2.2222	1.3969	3.2941	2.2313	2.2896	2.1473	1.3712
H3	2.7805	2.2222		1.0821	2.7703	2.2523	3.3465	4.2259	3.2588
C4	2.2740	1.3969	1.0821		2.2631	1.4169	2.3034	3.1977	2.2062
H5	4.3526	3.2941	2.7703	2.2631		1.0832	2.1068	4.0620	3.1589
C6	3.3038	2.2313	2.2523	1.4169	1.0832		1.3601	3.0908	2.1331
N7	3.3003	2.2896	3.3465	2.3034	2.1068	1.3601		2.0457	1.3593
H8	2.5635	2.1473	4.2259	3.1977	4.0620	3.0908	2.0457		1.0144
N9	2.1478	1.3712	3.2588	2.2062	3.1589	2.1331	1.3593	1.0144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.602	H1	C2	N9	121.715
C2	C4	H3	126.913	C2	C4	C6	104.927
C2	N9	N7	113.975	C2	N9	H8	127.709
H3	C4	C6	128.159	C4	C2	N9	105.683
C4	C6	H5	129.212	C4	C6	N7	112.076
H5	C6	N7	118.712	C6	N7	N9	103.338
N7	N9	H8	118.316

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

using model chemistry: MP2/CEP-121G*

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 (1H-Pyrazole)

using model chemistry: MP2/CEP-121G*

States and conformations

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