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	hartrees
Energy at 0K	-225.517424
Energy at 298.15K	-225.523394
HF Energy	-224.790956
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3705	3506	85.45
2	A'	3315	3137	0.55
3	A'	3296	3119	2.58
4	A'	3284	3108	4.34
5	A'	1624	1537	6.67
6	A'	1548	1465	9.55
7	A'	1484	1404	18.94
8	A'	1433	1356	4.75
9	A'	1324	1253	2.49
10	A'	1226	1160	1.60
11	A'	1181	1118	19.07
12	A'	1092	1034	23.17
13	A'	1087	1029	17.04
14	A'	956	905	4.78
15	A'	936	886	8.21
16	A"	864	818	14.46
17	A"	818	774	6.56
18	A"	753	713	89.76
19	A"	700	662	22.69
20	A"	631	597	0.01
21	A"	510	482	64.00

Atom	x (Å)	y (Å)
H1	2.107	0.731
C2	1.112	0.305
H3	1.265	-1.898
C4	0.665	-0.998
H5	-1.482	-1.684
C6	-0.744	-0.890
N7	-1.147	0.380
H8	-0.051	2.093
N9	0.000	1.085

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0822	2.7605	2.2518	4.3258	3.2800	3.2730	2.5514	2.1361
C2	1.0822		2.2085	1.3781	3.2688	2.2079	2.2605	2.1328	1.3579
H3	2.7605	2.2085		1.0816	2.7561	2.2483	3.3184	4.2027	3.2402
C4	2.2518	1.3781	1.0816		2.2538	1.4134	2.2770	3.1735	2.1869
H5	4.3258	3.2688	2.7561	2.2538		1.0834	2.0907	4.0392	3.1404
C6	3.2800	2.2079	2.2483	1.4134	1.0834		1.3329	3.0633	2.1109
N7	3.2730	2.2605	3.3184	2.2770	2.0907	1.3329		2.0342	1.3466
H8	2.5514	2.1328	4.2027	3.1735	4.0392	3.0633	2.0342		1.0097
N9	2.1361	1.3579	3.2402	2.1869	3.1404	2.1109	1.3466	1.0097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.107	H1	C2	N9	121.775
C2	C4	H3	127.343	C2	C4	C6	104.539
C2	N9	N7	113.397	C2	N9	H8	127.923
H3	C4	C6	128.118	C4	C2	N9	106.118
C4	C6	H5	128.545	C4	C6	N7	111.986
H5	C6	N7	119.468	C6	N7	N9	103.959
N7	N9	H8	118.680

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

using model chemistry: CCD/6-31G*

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: CCD/6-31G*

States and conformations

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