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	hartrees
Energy at 0K	-226.215660
Energy at 298.15K	-226.221656
Nuclear repulsion energy	163.175403

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3677	3548	74.46
2	A'	3280	3166	0.92
3	A'	3261	3146	2.04
4	A'	3246	3132	4.15
5	A'	1571	1516	6.38
6	A'	1484	1432	5.87
7	A'	1423	1373	13.54
8	A'	1387	1338	4.62
9	A'	1285	1240	2.87
10	A'	1185	1143	0.49
11	A'	1149	1109	16.97
12	A'	1062	1025	8.98
13	A'	1052	1015	31.46
14	A'	941	908	6.88
15	A'	922	890	9.32
16	A"	899	867	5.14
17	A"	838	809	7.42
18	A"	764	737	63.57
19	A"	697	672	21.84
20	A"	639	617	0.03
21	A"	525	507	49.79

Atom	x (Å)	y (Å)
H1	2.100	0.732
C2	1.110	0.307
H3	1.265	-1.892
C4	0.664	-0.998
H5	-1.477	-1.683
C6	-0.743	-0.890
N7	-1.146	0.378
H8	-0.049	2.090
N9	0.000	1.085

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0784	2.7541	2.2490	4.3164	3.2741	3.2659	2.5420	2.1299
C2	1.0784		2.2044	1.3788	3.2633	2.2059	2.2568	2.1263	1.3555
H3	2.7541	2.2044		1.0776	2.7502	2.2447	3.3119	4.1932	3.2352
C4	2.2490	1.3788	1.0776		2.2477	1.4113	2.2736	3.1690	2.1865
H5	4.3164	3.2633	2.7502	2.2477		1.0802	2.0875	4.0343	3.1378
C6	3.2741	2.2059	2.2447	1.4113	1.0802		1.3307	3.0600	2.1108
N7	3.2659	2.2568	3.3119	2.2736	2.0875	1.3307		2.0335	1.3468
H8	2.5420	2.1263	4.1932	3.1690	4.0343	3.0600	2.0335		1.0058
N9	2.1299	1.3555	3.2352	2.1865	3.1378	2.1108	1.3468	1.0058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.104	H1	C2	N9	121.701
C2	C4	H3	127.209	C2	C4	C6	104.482
C2	N9	N7	113.263	C2	N9	H8	127.829
H3	C4	C6	128.308	C4	C2	N9	106.195
C4	C6	H5	128.392	C4	C6	N7	111.998
H5	C6	N7	119.610	C6	N7	N9	104.061
N7	N9	H8	118.908

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

using model chemistry: B3LYP/6-31G(2df,p)

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	0.131
2	C	-0.027
3	H	0.104
4	C	-0.197
5	H	0.110
6	C	-0.002
7	N	-0.225
8	H	0.275
9	N	-0.168

	x	y	z	Total
	2.049	0.878	0.000	2.229
CHELPG
AIM
ESP

	x	y	z
x	7.066	0.270	0.001
y	0.270	7.315	0.001
z	0.001	0.001	3.063

<r²>	79.710
(<r²>)^1/2	8.928

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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