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	hartrees
Energy at 0K	-225.661447
Energy at 298.15K	-225.667470
HF Energy	-224.814954
Nuclear repulsion energy	163.089954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3505	100.24
2	A'	3339	3153	0.07
3	A'	3317	3133	0.18
4	A'	3308	3125	1.07
5	A'	1553	1467	5.09
6	A'	1508	1424	4.98
7	A'	1457	1376	12.06
8	A'	1380	1303	2.46
9	A'	1298	1226	3.55
10	A'	1199	1132	0.89
11	A'	1170	1105	10.44
12	A'	1074	1014	29.38
13	A'	1070	1010	9.69
14	A'	933	881	4.49
15	A'	912	861	7.19
16	A"	886	836	4.78
17	A"	830	784	24.34
18	A"	754	712	58.41
19	A"	706	666	31.76
20	A"	639	603	0.09
21	A"	565	534	40.02

Atom	x (Å)	y (Å)
H1	2.100	0.736
C2	1.112	0.306
H3	1.262	-1.894
C4	0.660	-1.002
H5	-1.479	-1.679
C6	-0.740	-0.894
N7	-1.147	0.388
H8	-0.047	2.087
N9	0.000	1.081

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0772	2.7604	2.2569	4.3175	3.2743	3.2655	2.5372	2.1284
C2	1.0772		2.2058	1.3842	3.2644	2.2070	2.2605	2.1247	1.3556
H3	2.7604	2.2058		1.0765	2.7493	2.2374	3.3185	4.1908	3.2322
C4	2.2569	1.3842	1.0765		2.2436	1.4037	2.2797	3.1685	2.1852
H5	4.3175	3.2644	2.7493	2.2436		1.0782	2.0938	4.0285	3.1315
C6	3.2743	2.2070	2.2374	1.4037	1.0782		1.3457	3.0602	2.1095
N7	3.2655	2.2605	3.3185	2.2797	2.0938	1.3457		2.0231	1.3399
H8	2.5372	2.1247	4.1908	3.1685	4.0285	3.0602	2.0231		1.0065
N9	2.1284	1.3556	3.2322	2.1852	3.1315	2.1095	1.3399	1.0065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.561	H1	C2	N9	121.643
C2	C4	H3	126.932	C2	C4	C6	104.674
C2	N9	N7	113.990	C2	N9	H8	127.573
H3	C4	C6	128.394	C4	C2	N9	105.796
C4	C6	H5	128.903	C4	C6	N7	112.012
H5	C6	N7	119.085	C6	N7	N9	103.528
N7	N9	H8	118.438

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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