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	hartrees
Energy at 0K	-226.208099
Energy at 298.15K
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3549	65.21
2	A'	3191	3181	1.95
3	A'	3174	3164	3.06
4	A'	3160	3151	4.16
5	A'	1506	1501	4.99
6	A'	1420	1415	5.66
7	A'	1372	1368	8.66
8	A'	1327	1323	4.83
9	A'	1228	1224	1.75
10	A'	1126	1123	1.47
11	A'	1102	1099	16.12
12	A'	1026	1023	6.73
13	A'	995	992	31.30
14	A'	913	910	7.19
15	A'	898	895	9.04
16	A"	859	856	4.91
17	A"	806	803	11.45
18	A"	723	720	79.67
19	A"	670	668	18.09
20	A"	620	618	0.36
21	A"	487	486	47.11

Atom	x (Å)	y (Å)
H1	2.115	0.733
C2	1.119	0.310
H3	1.274	-1.898
C4	0.669	-1.002
H5	-1.479	-1.696
C6	-0.745	-0.899
N7	-1.159	0.377
H8	-0.051	2.105
N9	0.000	1.095

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0821	2.7620	2.2583	4.3376	3.2926	3.2929	2.5641	2.1454
C2	1.0821		2.2136	1.3868	3.2822	2.2215	2.2786	2.1427	1.3664
H3	2.7620	2.2136		1.0814	2.7603	2.2522	3.3310	4.2169	3.2527
C4	2.2583	1.3868	1.0814		2.2573	1.4173	2.2896	3.1893	2.2007
H5	4.3376	3.2822	2.7603	2.2573		1.0835	2.0980	4.0606	3.1587
C6	3.2926	2.2215	2.2522	1.4173	1.0835		1.3422	3.0836	2.1288
N7	3.2929	2.2786	3.3310	2.2896	2.0980	1.3422		2.0524	1.3631
H8	2.5641	2.1427	4.2169	3.1893	4.0606	3.0836	2.0524		1.0117
N9	2.1454	1.3664	3.2527	2.2007	3.1587	2.1288	1.3631	1.0117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.926	H1	C2	N9	121.950
C2	C4	H3	127.049	C2	C4	C6	104.785
C2	N9	N7	113.186	C2	N9	H8	127.959
H3	C4	C6	128.166	C4	C2	N9	106.124
C4	C6	H5	128.519	C4	C6	N7	112.116
H5	C6	N7	119.364	C6	N7	N9	103.789
N7	N9	H8	118.854

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	H	0.096
2	C	-0.074
3	H	0.096
4	C	-0.149
5	H	0.089
6	C	-0.079
7	N	-0.165
8	H	0.151
9	N	0.032

	x	y	z	Total
	2.024	0.892	0.000	2.212
CHELPG
AIM
ESP

<r²>	81.148
(<r²>)^1/2	9.008

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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