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	hartrees
Energy at 0K	-224.690509
Energy at 298.15K	-224.696882
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3972	3586	118.01
2	A'	3491	3152	0.41
3	A'	3474	3137	5.28
4	A'	3461	3125	2.41
5	A'	1732	1564	17.85
6	A'	1615	1459	18.01
7	A'	1548	1398	18.02
8	A'	1539	1390	5.36
9	A'	1406	1269	2.51
10	A'	1270	1146	0.22
11	A'	1225	1106	28.32
12	A'	1152	1040	0.61
13	A'	1115	1007	46.81
14	A'	1037	936	5.75
15	A'	1027	928	21.53
16	A"	1088	982	0.01
17	A"	1026	926	5.52
18	A"	896	809	90.49
19	A"	759	686	163.24
20	A"	733	662	17.64
21	A"	695	628	28.48

Atom	x (Å)	y (Å)
H1	2.089	0.717
C2	1.105	0.309
H3	1.259	-1.871
C4	0.667	-0.986
H5	-1.464	-1.681
C6	-0.748	-0.892
N7	-1.139	0.362
H8	-0.056	2.077
N9	0.000	1.091

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0655	2.7179	2.2181	4.2863	3.2614	3.2474	2.5399	2.1224
C2	1.0655		2.1859	1.3668	3.2492	2.2079	2.2441	2.1144	1.3530
H3	2.7179	2.1859		1.0652	2.7295	2.2324	3.2768	4.1611	3.2182
C4	2.2181	1.3668	1.0652		2.2415	1.4176	2.2534	3.1464	2.1807
H5	4.2863	3.2492	2.7295	2.2415		1.0651	2.0686	4.0125	3.1341
C6	3.2614	2.2079	2.2324	1.4176	1.0651		1.3144	3.0487	2.1193
N7	3.2474	2.2441	3.2768	2.2534	2.0686	1.3144		2.0278	1.3518
H8	2.5399	2.1144	4.1611	3.1464	4.0125	3.0487	2.0278		0.9877
N9	2.1224	1.3530	3.2182	2.1807	3.1341	2.1193	1.3518	0.9877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.154	H1	C2	N9	122.248
C2	C4	H3	127.576	C2	C4	C6	104.910
C2	N9	N7	112.130	C2	N9	H8	128.516
H3	C4	C6	127.515	C4	C2	N9	106.598
C4	C6	H5	128.510	C4	C6	N7	111.084
H5	C6	N7	120.406	C6	N7	N9	105.279
N7	N9	H8	119.354

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

using model chemistry: HF/6-31G

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	0.243	0.134
2	C	0.176	-0.027
3	H	0.218	0.152
4	C	-0.369	-0.336
5	H	0.222	0.064
6	C	0.030	0.305
7	N	-0.251	-0.565
8	H	0.405	0.284
9	N	-0.673	-0.010

	x	y	z	Total
	2.559	0.619	0.000	2.633
CHELPG	2.511	0.620	0.000	2.587
AIM
ESP

	x	y	z
x	6.229	0.279	0.000
y	0.279	6.761	0.000
z	0.000	0.000	2.189

<r²>	79.736
(<r²>)^1/2	8.930

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

using model chemistry: HF/6-31G

States and conformations

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