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	hartrees
Energy at 0K	-226.139590
Energy at 298.15K	-226.145641
HF Energy	-226.139590
Nuclear repulsion energy	163.339117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3730	3553	92.76
2	A'	3317	3160	0.09
3	A'	3302	3146	3.43
4	A'	3289	3133	1.73
5	A'	1600	1524	6.81
6	A'	1519	1447	7.57
7	A'	1459	1390	19.13
8	A'	1418	1351	2.47
9	A'	1308	1246	3.37
10	A'	1208	1151	3.05
11	A'	1168	1113	22.05
12	A'	1074	1023	43.55
13	A'	1062	1012	7.35
14	A'	946	901	2.78
15	A'	926	882	8.87
16	A"	917	873	5.22
17	A"	860	819	11.90
18	A"	762	726	104.73
19	A"	696	663	22.86
20	A"	641	610	0.03
21	A"	557	530	65.87

Atom	x (Å)	y (Å)
H1	2.099	0.735
C2	1.108	0.308
H3	1.263	-1.893
C4	0.662	-0.997
H5	-1.481	-1.681
C6	-0.743	-0.892
N7	-1.142	0.377
H8	-0.050	2.090
N9	0.000	1.085

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0792	2.7579	2.2508	4.3192	3.2748	3.2607	2.5406	2.1280
C2	1.0792		2.2067	1.3794	3.2650	2.2059	2.2509	2.1248	1.3529
H3	2.7579	2.2067		1.0790	2.7524	2.2418	3.3074	4.1936	3.2344
C4	2.2508	1.3794	1.0790		2.2494	1.4086	2.2677	3.1677	2.1843
H5	4.3192	3.2650	2.7524	2.2494		1.0805	2.0861	4.0329	3.1371
C6	3.2748	2.2059	2.2418	1.4086	1.0805		1.3307	3.0610	2.1115
N7	3.2607	2.2509	3.3074	2.2677	2.0861	1.3307		2.0305	1.3431
H8	2.5406	2.1248	4.1936	3.1677	4.0329	3.0610	2.0305		1.0063
N9	2.1280	1.3529	3.2344	2.1843	3.1371	2.1115	1.3431	1.0063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.172	H1	C2	N9	121.681
C2	C4	H3	127.264	C2	C4	C6	104.594
C2	N9	N7	113.215	C2	N9	H8	127.882
H3	C4	C6	128.142	C4	C2	N9	106.147
C4	C6	H5	128.824	C4	C6	N7	111.728
H5	C6	N7	119.448	C6	N7	N9	104.317
N7	N9	H8	118.904

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

using model chemistry: wB97X-D/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
1	H	0.178
2	C	-0.204
3	H	0.167
4	C	-0.028
5	H	0.163
6	C	-0.200
7	N	-0.202
8	H	0.338
9	N	-0.213

	x	y	z	Total
	2.298	0.838	0.000	2.446
CHELPG
AIM
ESP

	x	y	z
x	6.963	0.337	0.000
y	0.337	7.243	0.000
z	0.000	0.000	2.872

<r²>	80.054
(<r²>)^1/2	8.947

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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