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	hartrees
Energy at 0K	-225.929930
Energy at 298.15K	-225.935766
HF Energy	-225.929930
Nuclear repulsion energy	161.998080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3520	54.16
2	A'	3223	3170	1.45
3	A'	3204	3151	3.33
4	A'	3191	3138	4.59
5	A'	1534	1509	5.43
6	A'	1460	1436	5.34
7	A'	1412	1389	10.42
8	A'	1350	1328	3.32
9	A'	1254	1234	3.41
10	A'	1161	1141	0.72
11	A'	1133	1114	14.31
12	A'	1039	1021	10.91
13	A'	1030	1013	31.49
14	A'	912	897	5.09
15	A'	890	875	8.07
16	A"	844	830	5.74
17	A"	790	777	18.19
18	A"	716	705	68.46
19	A"	676	665	21.77
20	A"	618	608	0.09
21	A"	485	477	52.75

Atom	x (Å)	y (Å)
H1	2.122	0.731
C2	1.118	0.306
H3	1.272	-1.914
C4	0.669	-1.008
H5	-1.494	-1.691
C6	-0.752	-0.891
N7	-1.151	0.384
H8	-0.048	2.105
N9	0.000	1.091

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0896	2.7781	2.2658	4.3513	3.2995	3.2912	2.5682	2.1518
C2	1.0896		2.2254	1.3887	3.2876	2.2202	2.2709	2.1442	1.3659
H3	2.7781	2.2254		1.0882	2.7744	2.2679	3.3399	4.2306	3.2627
C4	2.2658	1.3887	1.0882		2.2678	1.4258	2.2919	3.1949	2.2027
H5	4.3513	3.2876	2.7744	2.2678		1.0909	2.1031	4.0622	3.1570
C6	3.2995	2.2202	2.2679	1.4258	1.0909		1.3361	3.0777	2.1191
N7	3.2912	2.2709	3.3399	2.2919	2.1031	1.3361		2.0445	1.3507
H8	2.5682	2.1442	4.2306	3.1949	4.0622	3.0777	2.0445		1.0160
N9	2.1518	1.3659	3.2627	2.2027	3.1570	2.1191	1.3507	1.0160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.819	H1	C2	N9	121.997
C2	C4	H3	127.493	C2	C4	C6	104.148
C2	N9	N7	113.423	C2	N9	H8	127.755
H3	C4	C6	128.360	C4	C2	N9	106.185
C4	C6	H5	128.104	C4	C6	N7	112.116
H5	C6	N7	119.780	C6	N7	N9	104.128
N7	N9	H8	118.822

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

using model chemistry: PBEPBEultrafine/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	0.163
2	C	0.063
3	H	0.143
4	C	-0.237
5	H	0.148
6	C	0.024
7	N	-0.264
8	H	0.345
9	N	-0.384

	x	y	z	Total
	2.032	0.955	0.000	2.245
CHELPG
AIM
ESP

	x	y	z
x	7.079	0.280	-0.000
y	0.280	7.231	-0.003
z	-0.000	-0.003	2.573

<r²>	80.615
(<r²>)^1/2	8.979

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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