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	hartrees
Energy at 0K	-226.288452
Energy at 298.15K	-226.294476
HF Energy	-226.288452
Nuclear repulsion energy	163.429681

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3543	83.63
2	A'	3269	3162	0.38
3	A'	3251	3145	1.13
4	A'	3237	3131	2.77
5	A'	1564	1513	6.41
6	A'	1476	1428	6.70
7	A'	1420	1374	12.27
8	A'	1382	1337	5.27
9	A'	1279	1238	2.24
10	A'	1175	1136	0.10
11	A'	1140	1103	20.79
12	A'	1055	1021	5.48
13	A'	1043	1009	37.51
14	A'	942	912	5.06
15	A'	925	895	9.33
16	A"	908	879	4.20
17	A"	858	830	7.71
18	A"	763	738	94.77
19	A"	693	670	18.42
20	A"	640	619	0.11
21	A"	541	523	56.37

Atom	x (Å)	y (Å)
H1	2.098	0.726
C2	1.107	0.307
H3	1.261	-1.890
C4	0.664	-0.996
H5	-1.478	-1.682
C6	-0.748	-0.889
N7	-1.138	0.374
H8	-0.047	2.090
N9	0.000	1.087

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0764	2.7461	2.2411	4.3112	3.2723	3.2555	2.5426	2.1291
C2	1.0764		2.2018	1.3761	3.2612	2.2067	2.2460	2.1244	1.3542
H3	2.7461	2.2018		1.0749	2.7473	2.2447	3.2991	4.1896	3.2330
C4	2.2411	1.3761	1.0749		2.2490	1.4158	2.2640	3.1673	2.1865
H5	4.3112	3.2612	2.7473	2.2490		1.0778	2.0840	4.0343	3.1388
C6	3.2723	2.2067	2.2447	1.4158	1.0778		1.3223	3.0605	2.1130
N7	3.2555	2.2460	3.2991	2.2640	2.0840	1.3223		2.0333	1.3431
H8	2.5426	2.1244	4.1896	3.1673	4.0343	3.0605	2.0333		1.0042
N9	2.1291	1.3542	3.2330	2.1865	3.1388	2.1130	1.3431	1.0042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.692	H1	C2	N9	121.892
C2	C4	H3	127.452	C2	C4	C6	104.435
C2	N9	N7	112.752	C2	N9	H8	127.897
H3	C4	C6	128.113	C4	C2	N9	106.416
C4	C6	H5	128.307	C4	C6	N7	111.511
H5	C6	N7	120.182	C6	N7	N9	104.886
N7	N9	H8	119.352

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

using model chemistry: B3LYPultrafine/aug-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	0.507
2	C	-0.713
3	H	0.341
4	C	0.005
5	H	0.522
6	C	-0.413
7	N	-0.655
8	H	0.077
9	N	0.328

	x	y	z	Total
	2.143	0.783	0.000	2.282
CHELPG
AIM
ESP

	x	y	z
x	8.357	0.168	0.000
y	0.168	8.369	0.000
z	0.000	0.000	5.077

<r²>	80.160
(<r²>)^1/2	8.953

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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