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	hartrees
Energy at 0K	-226.126836
Energy at 298.15K	-226.132652
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3543	52.25
2	A'	3205	3180	2.20
3	A'	3187	3163	3.96
4	A'	3174	3149	6.03
5	A'	1519	1508	5.16
6	A'	1434	1423	6.20
7	A'	1388	1378	9.21
8	A'	1333	1323	4.96
9	A'	1235	1225	1.62
10	A'	1133	1125	0.51
11	A'	1112	1103	14.50
12	A'	1032	1024	6.62
13	A'	1005	997	31.12
14	A'	908	901	6.60
15	A'	892	885	8.44
16	A"	849	843	4.79
17	A"	796	789	13.16
18	A"	721	716	58.28
19	A"	667	662	21.54
20	A"	615	610	0.00
21	A"	464	460	51.35

Atom	x (Å)	y (Å)
H1	2.123	0.738
C2	1.124	0.310
H3	1.280	-1.906
C4	0.672	-1.006
H5	-1.484	-1.702
C6	-0.746	-0.901
N7	-1.167	0.380
H8	-0.050	2.111
N9	0.000	1.097

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0868	2.7756	2.2688	4.3541	3.3043	3.3089	2.5710	2.1532
C2	1.0868		2.2224	1.3921	3.2935	2.2282	2.2914	2.1497	1.3717
H3	2.7756	2.2224		1.0862	2.7707	2.2614	3.3485	4.2320	3.2646
C4	2.2688	1.3921	1.0862		2.2648	1.4218	2.3025	3.1999	2.2078
H5	4.3541	3.2935	2.7707	2.2648		1.0884	2.1059	4.0732	3.1675
C6	3.3043	2.2282	2.2614	1.4218	1.0884		1.3487	3.0916	2.1329
N7	3.3089	2.2914	3.3485	2.3025	2.1059	1.3487		2.0594	1.3690
H8	2.5710	2.1497	4.2320	3.1999	4.0732	3.0916	2.0594		1.0155
N9	2.1532	1.3717	3.2646	2.2078	3.1675	2.1329	1.3690	1.0155

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.102	H1	C2	N9	121.860
C2	C4	H3	127.033	C2	C4	C6	104.712
C2	N9	N7	113.452	C2	N9	H8	127.832
H3	C4	C6	128.254	C4	C2	N9	106.038
C4	C6	H5	128.421	C4	C6	N7	112.397
H5	C6	N7	119.182	C6	N7	N9	103.402
N7	N9	H8	118.717

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	H	0.087
2	C	0.130
3	H	0.061
4	C	-0.138
5	H	0.073
6	C	0.107
7	N	-0.289
8	H	0.258
9	N	-0.290

	x	y	z	Total
	2.024	0.912	0.000	2.220
CHELPG
AIM
ESP

<r²>	81.201
(<r²>)^1/2	9.011

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

using model chemistry: BLYP/6-31G**

States and conformations

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