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	hartrees
Energy at 0K	-226.071950
Energy at 298.15K	-226.077819
HF Energy	-226.071950
Nuclear repulsion energy	162.024399

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3561	69.11
2	A'	3236	3181	2.32
3	A'	3217	3162	3.89
4	A'	3204	3149	4.48
5	A'	1527	1501	5.69
6	A'	1448	1423	7.22
7	A'	1401	1377	10.32
8	A'	1346	1323	4.57
9	A'	1251	1229	2.34
10	A'	1156	1136	0.22
11	A'	1124	1105	18.17
12	A'	1038	1020	9.01
13	A'	1023	1006	36.81
14	A'	921	905	3.42
15	A'	907	891	8.78
16	A"	851	836	7.05
17	A"	797	784	16.79
18	A"	717	705	101.75
19	A"	670	658	17.54
20	A"	615	605	0.15
21	A"	498	490	54.37

Atom	x (Å)	y (Å)
H1	2.117	0.735
C2	1.120	0.310
H3	1.271	-1.904
C4	0.667	-1.005
H5	-1.489	-1.691
C6	-0.748	-0.898
N7	-1.154	0.383
H8	-0.049	2.101
N9	0.000	1.091

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0837	2.7714	2.2651	4.3455	3.2974	3.2899	2.5604	2.1464
C2	1.0837		2.2191	1.3908	3.2873	2.2243	2.2756	2.1390	1.3658
H3	2.7714	2.2191		1.0834	2.7683	2.2563	3.3344	4.2172	3.2544
C4	2.2651	1.3908	1.0834		2.2618	1.4189	2.2902	3.1876	2.2002
H5	4.3455	3.2873	2.7683	2.2618		1.0850	2.1009	4.0558	3.1555
C6	3.2974	2.2243	2.2563	1.4189	1.0850		1.3442	3.0792	2.1255
N7	3.2899	2.2756	3.3344	2.2902	2.1009	1.3442		2.0425	1.3544
H8	2.5604	2.1390	4.2172	3.1876	4.0558	3.0792	2.0425		1.0106
N9	2.1464	1.3658	3.2544	2.2002	3.1555	2.1255	1.3544	1.0106

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.188	H1	C2	N9	121.903
C2	C4	H3	127.042	C2	C4	C6	104.831
C2	N9	N7	113.402	C2	N9	H8	127.770
H3	C4	C6	128.127	C4	C2	N9	105.909
C4	C6	H5	128.820	C4	C6	N7	111.659
H5	C6	N7	119.521	C6	N7	N9	104.199
N7	N9	H8	118.827

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

using model chemistry: B97D3/6-31+G**

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	0.155
2	C	-0.226
3	H	0.142
4	C	0.050
5	H	0.144
6	C	-0.220
7	N	-0.171
8	H	0.320
9	N	-0.193

	x	y	z	Total
	2.211	0.827	0.000	2.361
CHELPG
AIM
ESP

	x	y	z
x	8.306	0.120	0.000
y	0.120	8.129	0.000
z	0.000	0.000	4.746

<r²>	81.186
(<r²>)^1/2	9.010

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

using model chemistry: B97D3/6-31+G**

States and conformations

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