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	hartrees
Energy at 0K	-225.949071
Energy at 298.15K	-225.954959
Nuclear repulsion energy	161.848307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3540	67.20
2	A'	3213	3195	0.77
3	A'	3192	3173	1.50
4	A'	3176	3157	3.33
5	A'	1519	1510	4.08
6	A'	1443	1435	3.50
7	A'	1403	1395	10.65
8	A'	1340	1332	1.85
9	A'	1233	1226	4.01
10	A'	1160	1153	1.21
11	A'	1116	1109	12.39
12	A'	1020	1014	32.98
13	A'	1016	1010	13.25
14	A'	903	898	4.26
15	A'	885	880	8.52
16	A"	852	847	4.38
17	A"	799	794	13.26
18	A"	721	717	66.38
19	A"	678	674	21.70
20	A"	620	616	0.12
21	A"	515	512	40.58

Atom	x (Å)	y (Å)
H1	2.127	0.737
C2	1.120	0.307
H3	1.275	-1.918
C4	0.666	-1.009
H5	-1.500	-1.692
C6	-0.749	-0.893
N7	-1.155	0.388
H8	-0.042	2.107
N9	0.000	1.089

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0944	2.7887	2.2768	4.3650	3.3059	3.3002	2.5653	2.1556
C2	1.0944		2.2302	1.3924	3.2956	2.2216	2.2770	2.1432	1.3664
H3	2.7887	2.2302		1.0936	2.7835	2.2682	3.3501	4.2353	3.2660
C4	2.2768	1.3924	1.0936		2.2710	1.4199	2.2958	3.1962	2.2015
H5	4.3650	3.2956	2.7835	2.2710		1.0961	2.1089	4.0695	3.1596
C6	3.3059	2.2216	2.2682	1.4199	1.0961		1.3447	3.0830	2.1191
N7	3.3002	2.2770	3.3501	2.2958	2.1089	1.3447		2.0477	1.3508
H8	2.5653	2.1432	4.2353	3.1962	4.0695	3.0830	2.0477		1.0193
N9	2.1556	1.3664	3.2660	2.2015	3.1596	2.1191	1.3508	1.0193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.202	H1	C2	N9	121.927
C2	C4	H3	127.157	C2	C4	C6	104.362
C2	N9	N7	113.852	C2	N9	H8	127.280
H3	C4	C6	128.481	C4	C2	N9	105.871
C4	C6	H5	128.549	C4	C6	N7	112.256
H5	C6	N7	119.195	C6	N7	N9	103.658
N7	N9	H8	118.868

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

using model chemistry: PBEPBE/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	0.006
2	C	0.125
3	H	-0.022
4	C	-0.129
5	H	-0.003
6	C	0.111
7	N	-0.187
8	H	0.101
9	N	-0.003

	x	y	z	Total
	1.877	1.070	0.000	2.160
CHELPG
AIM
ESP

	x	y	z
x	7.347	0.345	0.000
y	0.345	7.514	0.000
z	0.000	0.000	2.909

<r²>	80.937
(<r²>)^1/2	8.997

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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