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	hartrees
Energy at 0K	-226.052551
Energy at 298.15K	-226.058387
HF Energy	-226.052551
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3531	50.44
2	A'	3232	3169	3.92
3	A'	3214	3151	6.69
4	A'	3199	3136	7.79
5	A'	1541	1511	5.88
6	A'	1462	1433	6.11
7	A'	1411	1383	10.09
8	A'	1353	1326	4.22
9	A'	1258	1234	2.51
10	A'	1163	1140	0.29
11	A'	1132	1110	14.80
12	A'	1045	1025	8.19
13	A'	1028	1008	32.19
14	A'	925	906	5.10
15	A'	910	892	9.61
16	A"	846	829	5.69
17	A"	792	777	18.80
18	A"	716	702	65.58
19	A"	677	663	21.74
20	A"	620	608	0.16
21	A"	470	460	55.29

Atom	x (Å)	y (Å)
H1	2.117	0.736
C2	1.120	0.308
H3	1.272	-1.905
C4	0.667	-1.005
H5	-1.488	-1.690
C6	-0.746	-0.895
N7	-1.156	0.384
H8	-0.050	2.099
N9	0.000	1.089

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0848	2.7726	2.2657	4.3447	3.2955	3.2924	2.5601	2.1463
C2	1.0848		2.2185	1.3893	3.2851	2.2211	2.2779	2.1390	1.3650
H3	2.7726	2.2185		1.0846	2.7680	2.2568	3.3374	4.2165	3.2525
C4	2.2657	1.3893	1.0846		2.2606	1.4174	2.2922	3.1856	2.1971
H5	4.3447	3.2851	2.7680	2.2606		1.0863	2.1002	4.0522	3.1514
C6	3.2955	2.2211	2.2568	1.4174	1.0863		1.3439	3.0744	2.1198
N7	3.2924	2.2779	3.3374	2.2922	2.1002	1.3439		2.0408	1.3540
H8	2.5601	2.1390	4.2165	3.1856	4.0522	3.0744	2.0408		1.0117
N9	2.1463	1.3650	3.2525	2.1971	3.1514	2.1198	1.3540	1.0117

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.275	H1	C2	N9	121.932
C2	C4	H3	127.024	C2	C4	C6	104.739
C2	N9	N7	113.722	C2	N9	H8	127.712
H3	C4	C6	128.237	C4	C2	N9	105.794
C4	C6	H5	128.683	C4	C6	N7	111.993
H5	C6	N7	119.324	C6	N7	N9	103.753
N7	N9	H8	118.567

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

using model chemistry: B97D3/6-31G*

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
1	H	0.160
2	C	0.066
3	H	0.140
4	C	-0.230
5	H	0.145
6	C	0.034
7	N	-0.273
8	H	0.344
9	N	-0.384

	x	y	z	Total
	2.060	0.902	0.000	2.249
CHELPG
AIM
ESP

	x	y	z
x	7.068	0.280	0.000
y	0.280	7.209	0.000
z	0.000	0.000	2.564

<r²>	80.483
(<r²>)^1/2	8.971

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

using model chemistry: B97D3/6-31G*

States and conformations

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