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	hartrees
Energy at 0K	-226.071763
Energy at 298.15K	-226.077902
Nuclear repulsion energy	162.215227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3563	81.52
2	A'	3357	3178	0.31
3	A'	3339	3161	2.99
4	A'	3328	3150	1.67
5	A'	1593	1508	13.15
6	A'	1504	1424	11.31
7	A'	1455	1377	10.01
8	A'	1409	1334	4.24
9	A'	1306	1236	2.18
10	A'	1191	1128	0.26
11	A'	1173	1110	18.59
12	A'	1093	1035	6.76
13	A'	1048	992	33.96
14	A'	965	914	6.30
15	A'	948	898	10.45
16	A"	946	896	0.82
17	A"	891	843	14.19
18	A"	793	751	89.78
19	A"	707	669	97.72
20	A"	672	636	20.83
21	A"	643	609	31.48

Atom	x (Å)	y (Å)
H1	2.110	0.727
C2	1.116	0.313
H3	1.270	-1.887
C4	0.669	-0.995
H5	-1.468	-1.700
C6	-0.743	-0.904
N7	-1.158	0.372
H8	-0.056	2.097
N9	0.000	1.096

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0761	2.7454	2.2448	4.3231	3.2864	3.2874	2.5633	2.1419
C2	1.0761		2.2060	1.3826	3.2759	2.2228	2.2754	2.1345	1.3634
H3	2.7454	2.2060		1.0758	2.7447	2.2404	3.3168	4.1992	3.2425
C4	2.2448	1.3826	1.0758		2.2506	1.4153	2.2821	3.1758	2.1955
H5	4.3231	3.2759	2.7447	2.2506		1.0760	2.0946	4.0505	3.1579
C6	3.2864	2.2228	2.2404	1.4153	1.0760		1.3422	3.0790	2.1342
N7	3.2874	2.2754	3.3168	2.2821	2.0946	1.3422		2.0470	1.3662
H8	2.5633	2.1345	4.1992	3.1758	4.0505	3.0790	2.0470		1.0024
N9	2.1419	1.3634	3.2425	2.1955	3.1579	2.1342	1.3662	1.0024

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.450	H1	C2	N9	122.377
C2	C4	H3	127.177	C2	C4	C6	105.205
C2	N9	N7	112.947	C2	N9	H8	128.268
H3	C4	C6	127.618	C4	C2	N9	106.172
C4	C6	H5	128.696	C4	C6	N7	111.680
H5	C6	N7	119.624	C6	N7	N9	103.995
N7	N9	H8	118.786

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

using model chemistry: mPW1PW91/6-31G

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	0.207
2	C	0.132
3	H	0.181
4	C	-0.282
5	H	0.192
6	C	-0.008
7	N	-0.223
8	H	0.371
9	N	-0.569

	x	y	z	Total
	2.376	0.787	0.000	2.503
CHELPG
AIM
ESP

	x	y	z
x	6.700	0.272	0.000
y	0.272	6.905	0.000
z	0.000	0.000	2.275

<r²>	80.572
(<r²>)^1/2	8.976

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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