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	hartrees
Energy at 0K	-226.054040
Energy at 298.15K	-226.059957
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3603	3576	52.23
2	A'	3235	3210	2.01
3	A'	3218	3193	7.43
4	A'	3208	3183	2.21
5	A'	1510	1499	10.54
6	A'	1420	1409	9.11
7	A'	1379	1368	7.07
8	A'	1333	1323	4.17
9	A'	1221	1212	2.19
10	A'	1124	1115	3.48
11	A'	1113	1104	14.91
12	A'	1046	1039	6.87
13	A'	959	952	14.37
14	A'	912	905	7.04
15	A'	907	900	16.35
16	A"	875	868	2.08
17	A"	825	818	16.39
18	A"	739	734	76.75
19	A"	662	657	39.23
20	A"	626	621	3.30
21	A"	568	564	73.26

Atom	x (Å)	y (Å)
H1	2.133	0.739
C2	1.132	0.320
H3	1.292	-1.900
C4	0.681	-1.003
H5	-1.470	-1.728
C6	-0.744	-0.921
N7	-1.186	0.370
H8	-0.063	2.125
N9	0.000	1.114

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0852	2.7692	2.2677	4.3665	3.3215	3.3395	2.5963	2.1653
C2	1.0852		2.2256	1.3978	3.3111	2.2492	2.3184	2.1643	1.3820
H3	2.7692	2.2256		1.0851	2.7676	2.2596	3.3609	4.2467	3.2787
C4	2.2677	1.3978	1.0851		2.2699	1.4276	2.3179	3.2154	2.2235
H5	4.3665	3.3111	2.7676	2.2699		1.0855	2.1173	4.1022	3.1994
C6	3.3215	2.2492	2.2596	1.4276	1.0855		1.3646	3.1213	2.1663
N7	3.3395	2.3184	3.3609	2.3179	2.1173	1.3646		2.0839	1.4000
H8	2.5963	2.1643	4.2467	3.2154	4.1022	3.1213	2.0839		1.0135
N9	2.1653	1.3820	3.2787	2.2235	3.1994	2.1663	1.4000	1.0135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.510	H1	C2	N9	122.256
C2	C4	H3	126.906	C2	C4	C6	105.502
C2	N9	N7	112.888	C2	N9	H8	128.581
H3	C4	C6	127.593	C4	C2	N9	106.234
C4	C6	H5	128.653	C4	C6	N7	112.205
H5	C6	N7	119.142	C6	N7	N9	103.172
N7	N9	H8	118.531

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

using model chemistry: BLYP/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	0.136
2	C	0.144
3	H	0.107
4	C	-0.164
5	H	0.124
6	C	0.016
7	N	-0.203
8	H	0.319
9	N	-0.479

	x	y	z	Total
	2.251	0.816	0.000	2.394
CHELPG
AIM
ESP

<r²>	82.469
(<r²>)^1/2	9.081

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

using model chemistry: BLYP/6-31G

States and conformations

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