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	hartrees
Energy at 0K	-224.866030
Energy at 298.15K	-224.872270
HF Energy	-224.866030
Nuclear repulsion energy	165.178173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3913	3555	119.90
2	A'	3428	3114	0.50
3	A'	3408	3096	2.83
4	A'	3395	3085	5.96
5	A'	1729	1571	10.50
6	A'	1616	1468	13.44
7	A'	1532	1392	12.32
8	A'	1530	1390	24.34
9	A'	1398	1270	2.60
10	A'	1270	1154	1.70
11	A'	1219	1107	31.84
12	A'	1131	1028	57.80
13	A'	1119	1017	0.51
14	A'	1018	925	6.45
15	A'	1001	910	13.12
16	A"	1016	923	5.32
17	A"	980	891	2.67
18	A"	846	769	112.29
19	A"	743	675	22.56
20	A"	684	622	0.06
21	A"	555	504	77.72

Atom	x (Å)	y (Å)
H1	2.066	0.643
C2	1.081	0.298
H3	1.205	-1.852
C4	0.632	-0.980
H5	-1.434	-1.643
C6	-0.739	-0.864
N7	-1.098	0.388
H8	0.001	2.031
N9	0.000	1.055

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0434	2.6391	2.1655	4.1805	3.1847	3.1742	2.4885	2.1068
C2	1.0434		2.1530	1.3543	3.1772	2.1600	2.1811	2.0425	1.3201
H3	2.6391	2.1530		1.0430	2.6470	2.1805	3.2121	4.0650	3.1463
C4	2.1655	1.3543	1.0430		2.1701	1.3765	2.2054	3.0763	2.1306
H5	4.1805	3.1772	2.6470	2.1701		1.0436	2.0586	3.9442	3.0553
C6	3.1847	2.1600	2.1805	1.3765	1.0436		1.3025	2.9882	2.0565
N7	3.1742	2.1811	3.2121	2.2054	2.0586	1.3025		1.9764	1.2844
H8	2.4885	2.0425	4.0650	3.0763	3.9442	2.9882	1.9764		0.9761
N9	2.1068	1.3201	3.1463	2.1306	3.0553	2.0565	1.2844	0.9761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	128.680	H1	C2	N9	125.701
C2	C4	H3	127.338	C2	C4	C6	104.553
C2	N9	N7	113.732	C2	N9	H8	124.946
H3	C4	C6	128.109	C4	C2	N9	105.619
C4	C6	H5	126.913	C4	C6	N7	110.792
H5	C6	N7	122.296	C6	N7	N9	105.305
N7	N9	H8	121.322

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

using model chemistry: HF/TZVP

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	0.127
2	C	-0.228
3	H	0.133
4	C	0.000
5	H	0.110
6	C	-0.216
7	N	-0.123
8	H	0.248
9	N	-0.052

	x	y	z	Total
	2.294	0.839	0.000	2.443
CHELPG
AIM
ESP

	x	y	z
x	6.912	0.204	0.000
y	0.204	7.307	0.000
z	0.000	0.000	4.084

<r²>	78.785
(<r²>)^1/2	8.876

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

using model chemistry: HF/TZVP

States and conformations

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