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	hartrees
Energy at 0K	-224.883781
Energy at 298.15K	-224.890033
HF Energy	-224.883781
Nuclear repulsion energy	165.371957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3918	3552	114.97
2	A'	3423	3102	0.86
3	A'	3402	3083	3.41
4	A'	3387	3070	6.86
5	A'	1728	1566	10.35
6	A'	1621	1469	11.92
7	A'	1533	1389	3.83
8	A'	1529	1386	32.03
9	A'	1399	1268	2.94
10	A'	1272	1153	1.71
11	A'	1220	1106	27.90
12	A'	1134	1027	52.86
13	A'	1117	1013	0.40
14	A'	1017	922	6.52
15	A'	998	904	14.19
16	A"	1028	932	4.71
17	A"	989	896	2.59
18	A"	852	772	104.86
19	A"	747	677	19.81
20	A"	688	623	0.15
21	A"	572	519	75.58

Atom	x (Å)	y (Å)
H1	2.069	0.729
C2	1.090	0.307
H3	1.253	-1.867
C4	0.657	-0.983
H5	-1.468	-1.657
C6	-0.739	-0.878
N7	-1.123	0.366
H8	-0.048	2.058
N9	0.000	1.072

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0663	2.7219	2.2193	4.2674	3.2351	3.2121	2.4990	2.0971
C2	1.0663		2.1801	1.3605	3.2255	2.1788	2.2133	2.0883	1.3317
H3	2.7219	2.1801		1.0660	2.7295	2.2240	3.2604	4.1350	3.1951
C4	2.2193	1.3605	1.0660		2.2303	1.4001	2.2334	3.1217	2.1576
H5	4.2674	3.2255	2.7295	2.2303		1.0679	2.0526	3.9777	3.0992
C6	3.2351	2.1788	2.2240	1.4001	1.0679		1.3014	3.0158	2.0848
N7	3.2121	2.2133	3.2604	2.2334	2.0526	1.3014		2.0045	1.3261
H8	2.4990	2.0883	4.1350	3.1217	3.9777	3.0158	2.0045		0.9872
N9	2.0971	1.3317	3.1951	2.1576	3.0992	2.0848	1.3261	0.9872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.894	H1	C2	N9	121.577
C2	C4	H3	127.496	C2	C4	C6	104.220
C2	N9	N7	112.766	C2	N9	H8	127.840
H3	C4	C6	128.284	C4	C2	N9	106.529
C4	C6	H5	128.786	C4	C6	N7	111.472
H5	C6	N7	119.742	C6	N7	N9	105.014
N7	N9	H8	119.394

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

using model chemistry: HF/Def2TZVPP

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	0.110
2	C	0.025
3	H	0.098
4	C	-0.191
5	H	0.082
6	C	0.058
7	N	-0.310
8	H	0.203
9	N	-0.075

	x	y	z	Total
	2.223	0.803	0.000	2.363
CHELPG
AIM
ESP

	x	y	z
x	7.145	0.213	0.000
y	0.213	7.501	0.000
z	0.000	0.000	4.314

<r²>	78.598
(<r²>)^1/2	8.866

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

using model chemistry: HF/Def2TZVPP

States and conformations

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