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	hartrees
Energy at 0K	-226.216213
Energy at 298.15K	-226.222202
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3537	78.68
2	A'	3276	3177	0.71
3	A'	3257	3159	1.92
4	A'	3241	3143	4.03
5	A'	1567	1520	5.18
6	A'	1483	1438	4.80
7	A'	1431	1388	13.73
8	A'	1383	1341	2.58
9	A'	1270	1232	2.96
10	A'	1184	1149	1.25
11	A'	1140	1106	15.48
12	A'	1046	1015	33.14
13	A'	1043	1012	14.27
14	A'	933	905	5.05
15	A'	917	890	9.45
16	A"	893	866	3.63
17	A"	840	814	8.14
18	A"	752	730	68.17
19	A"	694	674	22.31
20	A"	637	618	0.05
21	A"	527	512	47.42

Atom	x (Å)	y (Å)
H1	2.114	0.732
C2	1.114	0.305
H3	1.268	-1.907
C4	0.664	-1.004
H5	-1.492	-1.684
C6	-0.748	-0.890
N7	-1.148	0.383
H8	-0.042	2.098
N9	0.000	1.087

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0868	2.7711	2.2616	4.3407	3.2895	3.2805	2.5520	2.1435
C2	1.0868		2.2173	1.3843	3.2790	2.2128	2.2637	2.1330	1.3611
H3	2.7711	2.2173		1.0862	2.7690	2.2578	3.3288	4.2132	3.2510
C4	2.2616	1.3843	1.0862		2.2611	1.4167	2.2821	3.1808	2.1936
H5	4.3407	3.2790	2.7690	2.2611		1.0885	2.0959	4.0503	3.1472
C6	3.2895	2.2128	2.2578	1.4167	1.0885		1.3345	3.0697	2.1134
N7	3.2805	2.2637	3.3288	2.2821	2.0959	1.3345		2.0401	1.3464
H8	2.5520	2.1330	4.2132	3.1808	4.0503	3.0697	2.0401		1.0117
N9	2.1435	1.3611	3.2510	2.1936	3.1472	2.1134	1.3464	1.0117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.103	H1	C2	N9	121.835
C2	C4	H3	127.254	C2	C4	C6	104.367
C2	N9	N7	113.458	C2	N9	H8	127.422
H3	C4	C6	128.379	C4	C2	N9	106.063
C4	C6	H5	128.523	C4	C6	N7	112.055
H5	C6	N7	119.421	C6	N7	N9	104.057
N7	N9	H8	119.121

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

using model chemistry: B3LYP/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	-0.002
2	C	0.129
3	H	-0.029
4	C	-0.111
5	H	-0.013
6	C	0.117
7	N	-0.187
8	H	0.099
9	N	-0.004

	x	y	z	Total
	1.950	1.019	0.000	2.200
CHELPG
AIM
ESP

	x	y	z
x	7.114	0.349	-0.000
y	0.349	7.349	-0.000
z	-0.000	-0.000	2.855

<r²>	80.345
(<r²>)^1/2	8.964

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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