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	hartrees
Energy at 0K	-226.142152
Energy at 298.15K	-226.148201
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3545	85.48
2	A'	3310	3170	0.24
3	A'	3290	3152	1.20
4	A'	3274	3136	2.85
5	A'	1586	1519	6.66
6	A'	1511	1447	5.43
7	A'	1458	1397	15.07
8	A'	1405	1346	1.72
9	A'	1291	1236	5.20
10	A'	1210	1159	2.67
11	A'	1158	1109	17.04
12	A'	1062	1018	37.34
13	A'	1056	1012	8.27
14	A'	934	895	3.51
15	A'	914	875	9.03
16	A"	895	858	8.56
17	A"	848	812	4.54
18	A"	756	724	101.87
19	A"	698	668	18.52
20	A"	641	614	0.00
21	A"	573	549	49.52

Atom	x (Å)	y (Å)
H1	2.102	0.732
C2	1.107	0.306
H3	1.262	-1.897
C4	0.660	-0.998
H5	-1.485	-1.677
C6	-0.744	-0.887
N7	-1.138	0.381
H8	-0.046	2.086
N9	0.000	1.080

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0822	2.7592	2.2516	4.3205	3.2736	3.2589	2.5388	2.1303
C2	1.0822		2.2079	1.3781	3.2634	2.2016	2.2465	2.1207	1.3510
H3	2.7592	2.2079		1.0818	2.7559	2.2462	3.3092	4.1918	3.2336
C4	2.2516	1.3781	1.0818		2.2500	1.4085	2.2663	3.1634	2.1806
H5	4.3205	3.2634	2.7559	2.2500		1.0837	2.0874	4.0287	3.1321
C6	3.2736	2.2016	2.2462	1.4085	1.0837		1.3275	3.0530	2.1030
N7	3.2589	2.2465	3.3092	2.2663	2.0874	1.3275		2.0245	1.3361
H8	2.5388	2.1207	4.1918	3.1634	4.0287	3.0530	2.0245		1.0063
N9	2.1303	1.3510	3.2336	2.1806	3.1321	2.1030	1.3361	1.0063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.102	H1	C2	N9	121.823
C2	C4	H3	127.262	C2	C4	C6	104.380
C2	N9	N7	113.447	C2	N9	H8	127.619
H3	C4	C6	128.359	C4	C2	N9	106.075
C4	C6	H5	128.598	C4	C6	N7	111.818
H5	C6	N7	119.584	C6	N7	N9	104.281
N7	N9	H8	118.934

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

using model chemistry: B1B95/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	-0.442
2	C	0.589
3	H	-0.455
4	C	0.844
5	H	-0.383
6	C	0.391
7	N	-0.425
8	H	-0.093
9	N	-0.025

	x	y	z	Total
	2.124	0.821	0.000	2.277
CHELPG
AIM
ESP

	x	y	z
x	8.230	0.176	0.000
y	0.176	8.252	0.000
z	0.000	0.000	4.958

<r²>	79.876
(<r²>)^1/2	8.937

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

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

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