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	hartrees
Energy at 0K	-226.184675
Energy at 298.15K	-226.190529
Nuclear repulsion energy	161.612157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3561	3547	62.70
2	A'	3188	3175	2.47
3	A'	3170	3158	3.71
4	A'	3156	3144	4.73
5	A'	1505	1499	4.93
6	A'	1420	1415	5.90
7	A'	1371	1366	9.04
8	A'	1324	1319	5.06
9	A'	1226	1221	1.66
10	A'	1127	1122	0.58
11	A'	1102	1097	17.13
12	A'	1024	1020	7.83
13	A'	998	995	34.54
14	A'	911	908	6.29
15	A'	897	894	9.31
16	A"	852	849	4.92
17	A"	801	797	14.72
18	A"	719	716	80.29
19	A"	668	665	21.57
20	A"	618	616	0.16
21	A"	485	483	53.29

Atom	x (Å)	y (Å)
H1	2.121	0.733
C2	1.122	0.310
H3	1.275	-1.904
C4	0.670	-1.004
H5	-1.484	-1.697
C6	-0.747	-0.900
N7	-1.162	0.379
H8	-0.052	2.109
N9	0.000	1.096

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0844	2.7693	2.2637	4.3474	3.2999	3.3020	2.5712	2.1514
C2	1.0844		2.2186	1.3898	3.2894	2.2263	2.2858	2.1486	1.3706
H3	2.7693	2.2186		1.0838	2.7669	2.2574	3.3394	4.2264	3.2596
C4	2.2637	1.3898	1.0838		2.2627	1.4207	2.2960	3.1960	2.2050
H5	4.3474	3.2894	2.7669	2.2627		1.0859	2.1007	4.0666	3.1630
C6	3.2999	2.2263	2.2574	1.4207	1.0859		1.3445	3.0880	2.1311
N7	3.3020	2.2858	3.3394	2.2960	2.1007	1.3445		2.0559	1.3658
H8	2.5712	2.1486	4.2264	3.1960	4.0666	3.0880	2.0559		1.0141
N9	2.1514	1.3706	3.2596	2.2050	3.1630	2.1311	1.3658	1.0141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.997	H1	C2	N9	121.974
C2	C4	H3	127.071	C2	C4	C6	104.767
C2	N9	N7	113.297	C2	N9	H8	127.942
H3	C4	C6	128.161	C4	C2	N9	106.028
C4	C6	H5	128.533	C4	C6	N7	112.230
H5	C6	N7	119.237	C6	N7	N9	103.677
N7	N9	H8	118.761

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

using model chemistry: BLYP/6-311G**

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	0.098
2	C	0.120
3	H	0.089
4	C	-0.274
5	H	0.091
6	C	0.061
7	N	-0.190
8	H	0.229
9	N	-0.223

	x	y	z	Total
	2.025	0.926	0.000	2.226
CHELPG
AIM
ESP

	x	y	z
x	7.500	0.294	0.000
y	0.294	7.644	0.000
z	0.000	0.000	3.309

<r²>	81.317
(<r²>)^1/2	9.018

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

using model chemistry: BLYP/6-311G**

States and conformations

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