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	hartrees
Energy at 0K	-224.838900
Energy at 298.15K	-224.845019
HF Energy	-224.838900
Nuclear repulsion energy	161.370554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3649	3456	119.32
2	A'	3338	3162	0.18
3	A'	3291	3117	1.33
4	A'	3288	3114	0.45
5	A'	1567	1484	15.61
6	A'	1462	1385	13.34
7	A'	1410	1335	9.30
8	A'	1378	1305	4.82
9	A'	1278	1211	1.82
10	A'	1170	1108	3.31
11	A'	1143	1082	23.64
12	A'	1076	1020	2.71
13	A'	1011	958	21.36
14	A'	962	911	3.13
15	A'	943	893	18.10
16	A"	991	939	0.28
17	A"	916	868	12.14
18	A"	823	779	81.77
19	A"	693	657	58.75
20	A"	666	631	12.06
21	A"	621	588	86.93

Atom	x (Å)	y (Å)
H1	2.113	0.727
C2	1.118	0.318
H3	1.285	-1.880
C4	0.679	-0.992
H5	-1.450	-1.718
C6	-0.740	-0.910
N7	-1.176	0.359
H8	-0.065	2.115
N9	0.000	1.107

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0755	2.7347	2.2378	4.3207	3.2889	3.3095	2.5827	2.1470
C2	1.0755		2.2037	1.3810	3.2770	2.2270	2.2947	2.1518	1.3687
H3	2.7347	2.2037		1.0749	2.7391	2.2446	3.3268	4.2167	3.2512
C4	2.2378	1.3810	1.0749		2.2494	1.4213	2.2949	3.1947	2.2057
H5	4.3207	3.2770	2.7391	2.2494		1.0755	2.0951	4.0759	3.1751
C6	3.2889	2.2270	2.2446	1.4213	1.0755		1.3422	3.0998	2.1484
N7	3.3095	2.2947	3.3268	2.2949	2.0951	1.3422		2.0783	1.3936
H8	2.5827	2.1518	4.2167	3.1947	4.0759	3.0998	2.0783		1.0105
N9	2.1470	1.3687	3.2512	2.2057	3.1751	2.1484	1.3936	1.0105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	130.878	H1	C2	N9	122.448
C2	C4	H3	127.178	C2	C4	C6	105.250
C2	N9	N7	112.340	C2	N9	H8	128.874
H3	C4	C6	127.572	C4	C2	N9	106.673
C4	C6	H5	128.022	C4	C6	N7	112.259
H5	C6	N7	119.719	C6	N7	N9	103.477
N7	N9	H8	118.785

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

using model chemistry: M06-2X/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
1	H	0.241
2	C	0.121
3	H	0.209
4	C	-0.370
5	H	0.231
6	C	0.048
7	N	-0.294
8	H	0.364
9	N	-0.550

	x	y	z	Total
	2.221	0.896	0.000	2.395
CHELPG
AIM
ESP

	x	y	z
x	6.177	0.328	0.000
y	0.328	6.631	0.000
z	0.000	0.000	1.784

<r²>	81.256
(<r²>)^1/2	9.014

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

using model chemistry: M06-2X/3-21G*

States and conformations

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