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	hartrees
Energy at 0K	-226.134305
Energy at 298.15K	-226.140214
HF Energy	-226.134305
Nuclear repulsion energy	162.702636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3612	3565	67.29
2	A'	3216	3174	1.92
3	A'	3197	3156	2.84
4	A'	3182	3140	4.25
5	A'	1521	1501	5.39
6	A'	1439	1420	6.03
7	A'	1389	1371	9.48
8	A'	1341	1324	4.31
9	A'	1248	1232	2.17
10	A'	1155	1140	0.12
11	A'	1119	1104	17.22
12	A'	1036	1022	7.49
13	A'	1020	1007	33.37
14	A'	926	914	3.34
15	A'	912	900	10.15
16	A"	864	853	4.97
17	A"	812	801	12.84
18	A"	726	717	92.85
19	A"	675	666	15.92
20	A"	624	615	0.37
21	A"	505	498	49.50

Atom	x (Å)	y (Å)
H1	2.108	0.732
C2	1.114	0.309
H3	1.268	-1.896
C4	0.664	-1.001
H5	-1.483	-1.686
C6	-0.745	-0.895
N7	-1.149	0.380
H8	-0.049	2.094
N9	0.000	1.088

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0803	2.7586	2.2551	4.3290	3.2845	3.2756	2.5511	2.1378
C2	1.0803		2.2096	1.3842	3.2746	2.2149	2.2638	2.1311	1.3597
H3	2.7586	2.2096		1.0796	2.7584	2.2482	3.3194	4.2017	3.2419
C4	2.2551	1.3842	1.0796		2.2537	1.4135	2.2787	3.1760	2.1916
H5	4.3290	3.2746	2.7584	2.2537		1.0817	2.0934	4.0437	3.1458
C6	3.2845	2.2149	2.2482	1.4135	1.0817		1.3373	3.0695	2.1185
N7	3.2756	2.2638	3.3194	2.2787	2.0934	1.3373		2.0369	1.3493
H8	2.5511	2.1311	4.2017	3.1760	4.0437	3.0695	2.0369		1.0076
N9	2.1378	1.3597	3.2419	2.1916	3.1458	2.1185	1.3493	1.0076

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.169	H1	C2	N9	121.847
C2	C4	H3	127.010	C2	C4	C6	104.881
C2	N9	N7	113.272	C2	N9	H8	127.816
H3	C4	C6	128.110	C4	C2	N9	105.984
C4	C6	H5	128.814	C4	C6	N7	111.606
H5	C6	N7	119.581	C6	N7	N9	104.257
N7	N9	H8	118.912

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.146
2	C	0.231
3	H	0.137
4	C	0.048
5	H	0.132
6	C	0.160
7	N	-0.632
8	H	0.167
9	N	-0.388

	x	y	z	Total
	2.096	0.808	0.000	2.246
CHELPG
AIM
ESP

	x	y	z
x	8.562	0.155	0.000
y	0.155	8.449	0.000
z	0.000	0.000	5.146

<r²>	80.620
(<r²>)^1/2	8.979

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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