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	hartrees
Energy at 0K	-224.011200
Energy at 298.15K	-224.017168
HF Energy	-223.518366
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3459	99.79
2	A'	3318	3167	0.24
3	A'	3297	3147	3.01
4	A'	3289	3139	0.59
5	A'	1513	1445	15.11
6	A'	1434	1369	11.90
7	A'	1407	1343	11.59
8	A'	1352	1291	2.73
9	A'	1187	1133	2.51
10	A'	1152	1100	3.47
11	A'	1121	1070	14.54
12	A'	1062	1013	8.67
13	A'	977	933	4.36
14	A'	946	903	4.26
15	A'	923	881	13.75
16	A"	865	826	10.50
17	A"	826	788	18.69
18	A"	746	712	91.36
19	A"	681	650	36.79
20	A"	650	620	0.40
21	A"	565	539	76.55

Atom	x (Å)	y (Å)
H1	2.127	0.735
C2	1.130	0.323
H3	1.297	-1.887
C4	0.685	-1.000
H5	-1.448	-1.739
C6	-0.736	-0.929
N7	-1.198	0.365
H8	-0.062	2.129
N9	0.000	1.120

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0790	2.7495	2.2557	4.3473	3.3113	3.3454	2.5960	2.1616
C2	1.0790		2.2156	1.3951	3.3007	2.2467	2.3281	2.1648	1.3829
H3	2.7495	2.2156		1.0781	2.7494	2.2477	3.3614	4.2401	3.2746
C4	2.2557	1.3951	1.0781		2.2571	1.4224	2.3254	3.2170	2.2274
H5	4.3473	3.3007	2.7494	2.2571		1.0784	2.1192	4.1089	3.2046
C6	3.3113	2.2467	2.2477	1.4224	1.0784		1.3744	3.1317	2.1771
N7	3.3454	2.3281	3.3614	2.3254	2.1192	1.3744		2.0978	1.4157
H8	2.5960	2.1648	4.2401	3.2170	4.1089	3.1317	2.0978		1.0114
N9	2.1616	1.3829	3.2746	2.2274	3.2046	2.1771	1.4157	1.0114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.064	H1	C2	N9	122.332
C2	C4	H3	126.751	C2	C4	C6	105.762
C2	N9	N7	112.582	C2	N9	H8	128.755
H3	C4	C6	127.487	C4	C2	N9	106.604
C4	C6	H5	128.473	C4	C6	N7	112.485
H5	C6	N7	119.041	C6	N7	N9	102.566
N7	N9	H8	118.663

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

using model chemistry: MP2/3-21G

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	ESP
1	H	0.225	0.148
2	C	0.093	-0.091
3	H	0.199	0.195
4	C	-0.344	-0.378
5	H	0.214	0.098
6	C	0.022	0.172
7	N	-0.269	-0.432
8	H	0.356	0.289
9	N	-0.495	-0.001

	x	y	z	Total
	2.116	1.033	0.000	2.355
CHELPG
AIM
ESP	2.096	1.029	0.000	2.335

	x	y	z
x	6.297	0.380	0.000
y	0.380	6.630	0.000
z	0.000	0.000	1.738

<r²>	82.799
(<r²>)^1/2	9.099

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

using model chemistry: MP2/3-21G

States and conformations

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