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	hartrees
Energy at 0K	-224.815759
Energy at 298.15K	-224.821997
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3909	3549	121.60
2	A'	3440	3123	0.68
3	A'	3419	3104	3.87
4	A'	3404	3091	6.68
5	A'	1734	1575	9.39
6	A'	1628	1478	10.76
7	A'	1546	1404	33.86
8	A'	1530	1389	1.13
9	A'	1388	1260	3.96
10	A'	1280	1162	3.50
11	A'	1221	1109	24.94
12	A'	1133	1029	55.60
13	A'	1114	1012	1.40
14	A'	1011	918	6.07
15	A'	995	903	14.19
16	A"	1013	920	3.93
17	A"	974	884	2.22
18	A"	843	765	89.36
19	A"	748	679	21.78
20	A"	686	623	0.33
21	A"	557	506	75.13

Atom	x (Å)	y (Å)
H1	2.089	0.724
C2	1.098	0.302
H3	1.259	-1.890
C4	0.662	-0.994
H5	-1.487	-1.660
C6	-0.749	-0.874
N7	-1.127	0.374
H8	-0.041	2.071
N9	0.000	1.076

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0771	2.7422	2.2326	4.2972	3.2564	3.2341	2.5199	2.1180
C2	1.0771		2.1973	1.3666	3.2447	2.1890	2.2255	2.1039	1.3431
H3	2.7422	2.1973		1.0762	2.7552	2.2502	3.2887	4.1681	3.2213
C4	2.2326	1.3666	1.0762		2.2502	1.4165	2.2522	3.1441	2.1728
H5	4.2972	3.2447	2.7552	2.2502		1.0783	2.0658	4.0007	3.1133
C6	3.2564	2.1890	2.2502	1.4165	1.0783		1.3038	3.0280	2.0881
N7	3.2341	2.2255	3.2887	2.2522	2.0658	1.3038		2.0137	1.3269
H8	2.5199	2.1039	4.1681	3.1441	4.0007	3.0280	2.0137		0.9959
N9	2.1180	1.3431	3.2213	2.1728	3.1133	2.0881	1.3269	0.9959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.654	H1	C2	N9	121.739
C2	C4	H3	127.781	C2	C4	C6	103.707
C2	N9	N7	112.919	C2	N9	H8	127.554
H3	C4	C6	128.512	C4	C2	N9	106.607
C4	C6	H5	128.320	C4	C6	N7	111.701
H5	C6	N7	119.979	C6	N7	N9	105.065
N7	N9	H8	119.526

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

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	H	0.045	0.136
2	C	0.190	-0.072
3	H	0.022	0.140
4	C	-0.238	-0.290
5	H	0.031	0.081
6	C	0.161	0.205
7	N	-0.234	-0.480
8	H	0.125	0.275
9	N	-0.102	0.004

	x	y	z	Total
	2.159	0.890	0.000	2.335
CHELPG
AIM
ESP

	x	y	z
x	6.512	0.309	0.000
y	0.309	7.027	0.000
z	0.000	0.000	2.842

<r²>	78.955
(<r²>)^1/2	8.886

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

using model chemistry: HF/cc-pVDZ

States and conformations

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