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	hartrees
Energy at 0K	-224.721355
Energy at 298.15K	-224.727675
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3967	3570	123.07
2	A'	3510	3159	1.98
3	A'	3489	3140	8.30
4	A'	3480	3132	2.09
5	A'	1713	1542	14.83
6	A'	1594	1435	22.55
7	A'	1534	1380	20.00
8	A'	1527	1374	4.25
9	A'	1396	1257	2.29
10	A'	1266	1140	0.72
11	A'	1216	1095	31.27
12	A'	1144	1030	2.61
13	A'	1120	1008	58.72
14	A'	1021	919	3.43
15	A'	1012	911	20.73
16	A"	1051	946	0.39
17	A"	1007	906	4.56
18	A"	878	790	130.61
19	A"	744	669	118.72
20	A"	714	643	24.15
21	A"	676	608	46.79

Atom	x (Å)	y (Å)
H1	2.096	0.714
C2	1.110	0.310
H3	1.262	-1.878
C4	0.671	-0.993
H5	-1.471	-1.683
C6	-0.752	-0.897
N7	-1.144	0.366
H8	-0.055	2.086
N9	0.000	1.097

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0654	2.7232	2.2243	4.2973	3.2718	3.2588	2.5515	2.1308
C2	1.0654		2.1936	1.3754	3.2608	2.2188	2.2551	2.1244	1.3610
H3	2.7232	2.1936		1.0647	2.7400	2.2406	3.2906	4.1776	3.2320
C4	2.2243	1.3754	1.0647		2.2494	1.4255	2.2672	3.1637	2.1951
H5	4.2973	3.2608	2.7400	2.2494		1.0653	2.0747	4.0259	3.1447
C6	3.2718	2.2188	2.2406	1.4255	1.0653		1.3222	3.0629	2.1305
N7	3.2588	2.2551	3.2906	2.2672	2.0747	1.3222		2.0357	1.3575
H8	2.5515	2.1244	4.1776	3.1637	4.0259	3.0629	2.0357		0.9907
N9	2.1308	1.3610	3.2320	2.1951	3.1447	2.1305	1.3575	0.9907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	130.947	H1	C2	N9	122.380
C2	C4	H3	127.578	C2	C4	C6	104.762
C2	N9	N7	112.105	C2	N9	H8	128.511
H3	C4	C6	127.660	C4	C2	N9	106.673
C4	C6	H5	128.549	C4	C6	N7	111.149
H5	C6	N7	120.302	C6	N7	N9	105.311
N7	N9	H8	119.384

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

using model chemistry: HF/LANL2DZ

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	0.244
2	C	-0.080
3	H	0.233
4	C	-0.305
5	H	0.241
6	C	-0.187
7	N	-0.105
8	H	0.401
9	N	-0.442

	x	y	z	Total
	2.528	0.703	0.000	2.624
CHELPG
AIM
ESP

	x	y	z
x	6.476	0.289	0.000
y	0.289	6.942	0.000
z	0.000	0.000	2.601

<r²>	80.641
(<r²>)^1/2	8.980

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

using model chemistry: HF/LANL2DZ

States and conformations

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