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	hartrees
Energy at 0K	-226.180798
Energy at 298.15K	-226.186844
Nuclear repulsion energy	163.307425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3548	84.93
2	A'	3308	3170	0.23
3	A'	3288	3151	1.12
4	A'	3273	3137	2.54
5	A'	1584	1518	6.19
6	A'	1508	1445	5.38
7	A'	1453	1392	15.56
8	A'	1404	1346	1.71
9	A'	1292	1238	4.72
10	A'	1208	1158	2.42
11	A'	1157	1109	17.86
12	A'	1063	1019	38.39
13	A'	1057	1013	8.22
14	A'	941	902	3.76
15	A'	921	882	9.06
16	A"	895	858	8.04
17	A"	847	812	5.90
18	A"	756	725	103.15
19	A"	698	669	17.49
20	A"	641	615	0.06
21	A"	564	540	52.49

Atom	x (Å)	y (Å)
H1	2.105	0.732
C2	1.109	0.306
H3	1.265	-1.900
C4	0.661	-1.000
H5	-1.489	-1.679
C6	-0.746	-0.888
N7	-1.140	0.382
H8	-0.045	2.088
N9	0.000	1.083

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0835	2.7622	2.2546	4.3278	3.2795	3.2642	2.5429	2.1344
C2	1.0835		2.2113	1.3807	3.2694	2.2063	2.2502	2.1232	1.3535
H3	2.7622	2.2113		1.0831	2.7621	2.2507	3.3147	4.1976	3.2391
C4	2.2546	1.3807	1.0831		2.2548	1.4120	2.2704	3.1681	2.1850
H5	4.3278	3.2694	2.7621	2.2548		1.0849	2.0903	4.0346	3.1374
C6	3.2795	2.2063	2.2507	1.4120	1.0849		1.3298	3.0581	2.1073
N7	3.2642	2.2502	3.3147	2.2704	2.0903	1.3298		2.0275	1.3381
H8	2.5429	2.1232	4.1976	3.1681	4.0346	3.0581	2.0275		1.0069
N9	2.1344	1.3535	3.2391	2.1850	3.1374	2.1073	1.3381	1.0069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.025	H1	C2	N9	121.890
C2	C4	H3	127.248	C2	C4	C6	104.373
C2	N9	N7	113.431	C2	N9	H8	127.573
H3	C4	C6	128.379	C4	C2	N9	106.086
C4	C6	H5	128.658	C4	C6	N7	111.766
H5	C6	N7	119.577	C6	N7	N9	104.345
N7	N9	H8	118.996

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.377
2	C	0.497
3	H	-0.387
4	C	0.838
5	H	-0.313
6	C	0.324
7	N	-0.434
8	H	-0.054
9	N	-0.095

	x	y	z	Total
	2.141	0.807	0.000	2.288
CHELPG
AIM
ESP

	x	y	z
x	8.248	0.174	0.000
y	0.174	8.259	0.000
z	0.000	0.000	5.006

<r²>	80.109
(<r²>)^1/2	8.950

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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