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	hartrees
Energy at 0K	-226.149238
Energy at 298.15K	-226.155260
Nuclear repulsion energy	163.005055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3547	81.68
2	A'	3289	3173	0.32
3	A'	3270	3154	1.26
4	A'	3255	3140	2.58
5	A'	1570	1515	5.96
6	A'	1494	1441	5.37
7	A'	1441	1390	14.42
8	A'	1391	1341	2.00
9	A'	1281	1236	4.31
10	A'	1196	1154	1.92
11	A'	1149	1108	17.66
12	A'	1055	1018	36.09
13	A'	1051	1014	10.04
14	A'	935	902	3.87
15	A'	915	883	8.83
16	A"	886	855	8.10
17	A"	838	808	6.19
18	A"	749	723	102.52
19	A"	693	669	17.07
20	A"	637	614	0.08
21	A"	558	539	51.18

Atom	x (Å)	y (Å)
H1	2.109	0.733
C2	1.111	0.307
H3	1.267	-1.902
C4	0.662	-1.001
H5	-1.490	-1.683
C6	-0.747	-0.890
N7	-1.143	0.382
H8	-0.046	2.092
N9	0.000	1.085

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0850	2.7659	2.2581	4.3343	3.2847	3.2708	2.5476	2.1381
C2	1.0850		2.2143	1.3829	3.2746	2.2101	2.2553	2.1273	1.3562
H3	2.7659	2.2143		1.0847	2.7655	2.2535	3.3204	4.2042	3.2441
C4	2.2581	1.3829	1.0847		2.2577	1.4136	2.2746	3.1735	2.1885
H5	4.3343	3.2746	2.7655	2.2577		1.0864	2.0939	4.0417	3.1428
C6	3.2847	2.2101	2.2535	1.4136	1.0864		1.3328	3.0638	2.1113
N7	3.2708	2.2553	3.3204	2.2746	2.0939	1.3328		2.0317	1.3415
H8	2.5476	2.1273	4.2042	3.1735	4.0417	3.0638	2.0317		1.0087
N9	2.1381	1.3562	3.2441	2.1885	3.1428	2.1113	1.3415	1.0087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.037	H1	C2	N9	121.898
C2	C4	H3	127.209	C2	C4	C6	104.423
C2	N9	N7	113.442	C2	N9	H8	127.583
H3	C4	C6	128.368	C4	C2	N9	106.064
C4	C6	H5	128.662	C4	C6	N7	111.800
H5	C6	N7	119.538	C6	N7	N9	104.271
N7	N9	H8	118.976

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

using model chemistry: B3PW91/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	-0.402
2	C	0.488
3	H	-0.411
4	C	0.874
5	H	-0.337
6	C	0.323
7	N	-0.425
8	H	-0.067
9	N	-0.044

	x	y	z	Total
	2.135	0.808	0.000	2.283
CHELPG
AIM
ESP

	x	y	z
x	8.315	0.174	0.000
y	0.174	8.314	0.000
z	0.000	0.000	5.008

<r²>	80.334
(<r²>)^1/2	8.963

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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