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	hartrees
Energy at 0K	-225.587381
Energy at 298.15K	-225.593344
HF Energy	-224.809586
Nuclear repulsion energy	163.137610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3804	3544	101.39
2	A'	3382	3151	0.19
3	A'	3364	3134	1.71
4	A'	3353	3123	2.50
5	A'	1627	1516	6.48
6	A'	1551	1445	10.31
7	A'	1489	1387	18.93
8	A'	1440	1341	5.91
9	A'	1327	1236	1.64
10	A'	1223	1139	1.47
11	A'	1179	1099	21.45
12	A'	1092	1017	21.88
13	A'	1088	1013	20.98
14	A'	957	892	3.38
15	A'	938	874	7.53
16	A"	861	803	23.32
17	A"	814	758	1.61
18	A"	751	700	112.00
19	A"	687	640	23.24
20	A"	614	572	0.07
21	A"	497	463	57.24

Atom	x (Å)	y (Å)
H1	2.100	0.726
C2	1.111	0.306
H3	1.262	-1.894
C4	0.666	-1.001
H5	-1.479	-1.680
C6	-0.749	-0.890
N7	-1.143	0.378
H8	-0.047	2.090
N9	0.000	1.089

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0746	2.7504	2.2439	4.3124	3.2755	3.2610	2.5433	2.1309
C2	1.0746		2.2049	1.3800	3.2636	2.2113	2.2544	2.1266	1.3588
H3	2.7504	2.2049		1.0734	2.7493	2.2474	3.3080	4.1931	3.2385
C4	2.2439	1.3800	1.0734		2.2506	1.4199	2.2746	3.1717	2.1932
H5	4.3124	3.2636	2.7493	2.2506		1.0753	2.0854	4.0327	3.1391
C6	3.2755	2.2113	2.2474	1.4199	1.0753		1.3281	3.0618	2.1163
N7	3.2610	2.2544	3.3080	2.2746	2.0854	1.3281		2.0324	1.3456
H8	2.5433	2.1266	4.1931	3.1717	4.0327	3.0618	2.0324		1.0021
N9	2.1309	1.3588	3.2385	2.1932	3.1391	2.1163	1.3456	1.0021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.779	H1	C2	N9	121.814
C2	C4	H3	127.537	C2	C4	C6	104.322
C2	N9	N7	112.939	C2	N9	H8	127.866
H3	C4	C6	128.141	C4	C2	N9	106.406
C4	C6	H5	128.301	C4	C6	N7	111.686
H5	C6	N7	120.013	C6	N7	N9	104.647
N7	N9	H8	119.195

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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