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	hartrees
Energy at 0K	-226.288457
Energy at 298.15K	-226.294483
HF Energy	-226.288457
Nuclear repulsion energy	163.433568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3543	83.64
2	A'	3269	3162	0.37
3	A'	3251	3145	1.18
4	A'	3237	3132	2.74
5	A'	1564	1513	6.37
6	A'	1476	1428	6.69
7	A'	1420	1374	12.35
8	A'	1382	1337	5.26
9	A'	1280	1238	2.24
10	A'	1175	1136	0.10
11	A'	1141	1104	20.77
12	A'	1055	1020	5.43
13	A'	1043	1010	37.52
14	A'	942	912	5.05
15	A'	925	895	9.36
16	A"	908	879	4.32
17	A"	858	830	7.50
18	A"	762	737	95.17
19	A"	693	670	18.50
20	A"	641	620	0.10
21	A"	543	526	55.85

Atom	x (Å)	y (Å)
H1	2.097	0.730
C2	1.107	0.308
H3	1.263	-1.886
C4	0.662	-0.995
H5	-1.474	-1.683
C6	-0.742	-0.892
N7	-1.143	0.374
H8	-0.050	2.089
N9	0.000	1.086

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0757	2.7461	2.2432	4.3093	3.2698	3.2593	2.5402	2.1267
C2	1.0757		2.1998	1.3765	3.2596	2.2048	2.2513	2.1236	1.3533
H3	2.7461	2.1998		1.0748	2.7441	2.2381	3.3011	4.1862	3.2294
C4	2.2432	1.3765	1.0748		2.2443	1.4086	2.2657	3.1647	2.1836
H5	4.3093	3.2596	2.7441	2.2443		1.0772	2.0832	4.0315	3.1365
C6	3.2698	2.2048	2.2381	1.4086	1.0772		1.3280	3.0603	2.1126
N7	3.2593	2.2513	3.3011	2.2657	2.0832	1.3280		2.0338	1.3466
H8	2.5402	2.1236	4.1862	3.1647	4.0315	3.0603	2.0338		1.0041
N9	2.1267	1.3533	3.2294	2.1836	3.1365	2.1126	1.3466	1.0041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.959	H1	C2	N9	121.804
C2	C4	H3	127.197	C2	C4	C6	104.672
C2	N9	N7	112.995	C2	N9	H8	127.920
H3	C4	C6	128.131	C4	C2	N9	106.237
C4	C6	H5	128.588	C4	C6	N7	111.745
H5	C6	N7	119.668	C6	N7	N9	104.351
N7	N9	H8	119.086

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

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