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	hartrees
Energy at 0K	-224.803283
Energy at 298.15K	-224.809529
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3940	3556	110.45
2	A'	3448	3112	1.35
3	A'	3427	3093	5.40
4	A'	3413	3081	8.74
5	A'	1748	1578	11.19
6	A'	1639	1479	12.86
7	A'	1551	1400	33.90
8	A'	1546	1395	0.83
9	A'	1406	1269	3.36
10	A'	1283	1158	3.12
11	A'	1230	1111	27.04
12	A'	1143	1032	53.43
13	A'	1132	1022	0.30
14	A'	1018	919	6.89
15	A'	998	901	13.99
16	A"	1026	926	2.65
17	A"	986	890	2.65
18	A"	856	773	89.68
19	A"	748	675	26.36
20	A"	690	623	0.00
21	A"	566	511	89.53

Atom	x (Å)	y (Å)
H1	2.081	0.721
C2	1.096	0.302
H3	1.256	-1.880
C4	0.663	-0.990
H5	-1.475	-1.659
C6	-0.746	-0.874
N7	-1.128	0.371
H8	-0.045	2.066
N9	0.000	1.076

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0703	2.7281	2.2219	4.2790	3.2458	3.2277	2.5163	2.1111
C2	1.0703		2.1875	1.3625	3.2338	2.1855	2.2247	2.1010	1.3415
H3	2.7281	2.1875		1.0694	2.7394	2.2396	3.2775	4.1545	3.2108
C4	2.2219	1.3625	1.0694		2.2401	1.4131	2.2483	3.1366	2.1689
H5	4.2790	3.2338	2.7394	2.2401		1.0714	2.0594	3.9901	3.1073
C6	3.2458	2.1855	2.2396	1.4131	1.0714		1.3022	3.0226	2.0877
N7	3.2277	2.2247	3.2775	2.2483	2.0594	1.3022		2.0113	1.3299
H8	2.5163	2.1010	4.1545	3.1366	3.9901	3.0226	2.0113		0.9914
N9	2.1111	1.3415	3.2108	2.1689	3.1073	2.0877	1.3299	0.9914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.568	H1	C2	N9	121.767
C2	C4	H3	127.782	C2	C4	C6	103.869
C2	N9	N7	112.771	C2	N9	H8	127.840
H3	C4	C6	128.349	C4	C2	N9	106.665
C4	C6	H5	128.217	C4	C6	N7	111.728
H5	C6	N7	120.055	C6	N7	N9	104.966
N7	N9	H8	119.389

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

using model chemistry: HF/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	CHELPG
1	H	0.174	0.136
2	C	0.130	-0.051
3	H	0.156	0.145
4	C	-0.303	-0.302
5	H	0.153	0.076
6	C	0.094	0.232
7	N	-0.313	-0.496
8	H	0.327	0.291
9	N	-0.418	-0.032

	x	y	z	Total
	2.288	0.793	0.000	2.422
CHELPG
AIM
ESP

	x	y	z
x	6.355	0.266	0.000
y	0.266	6.865	0.000
z	0.000	0.000	2.537

<r²>	78.601
(<r²>)^1/2	8.866

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

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

States and conformations

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