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	hartrees
Energy at 0K	-225.525130
Energy at 298.15K
HF Energy	-224.790495
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3696	3519	82.77
2	A'	3305	3147	0.80
3	A'	3286	3130	3.25
4	A'	3274	3118	4.74
5	A'	1615	1538	7.52
6	A'	1531	1458	10.80
7	A'	1469	1399	19.61
8	A'	1424	1356	4.05
9	A'	1314	1251	2.54
10	A'	1206	1148	0.70
11	A'	1171	1115	19.85
12	A'	1085	1033	5.62
13	A'	1073	1022	35.17
14	A'	949	904	5.36
15	A'	930	886	9.11
16	A"	868	827	13.92
17	A"	817	778	2.55
18	A"	755	719	88.99
19	A"	692	659	22.89
20	A"	627	597	0.23
21	A"	485	462	68.21

Atom	x (Å)	y (Å)
H1	2.108	0.734
C2	1.113	0.307
H3	1.270	-1.898
C4	0.668	-0.999
H5	-1.480	-1.688
C6	-0.744	-0.892
N7	-1.152	0.377
H8	-0.052	2.096
N9	0.000	1.087

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0828	2.7617	2.2529	4.3284	3.2827	3.2797	2.5535	2.1373
C2	1.0828		2.2105	1.3796	3.2712	2.2102	2.2662	2.1347	1.3590
H3	2.7617	2.2105		1.0820	2.7581	2.2515	3.3234	4.2070	3.2442
C4	2.2529	1.3796	1.0820		2.2556	1.4161	2.2820	3.1776	2.1905
H5	4.3284	3.2712	2.7581	2.2556		1.0839	2.0908	4.0443	3.1450
C6	3.2827	2.2102	2.2515	1.4161	1.0839		1.3331	3.0670	2.1144
N7	3.2797	2.2662	3.3234	2.2820	2.0908	1.3331		2.0410	1.3537
H8	2.5535	2.1347	4.2070	3.1776	4.0443	3.0670	2.0410		1.0101
N9	2.1373	1.3590	3.2442	2.1905	3.1450	2.1144	1.3537	1.0101

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.014	H1	C2	N9	121.753
C2	C4	H3	127.371	C2	C4	C6	104.471
C2	N9	N7	113.319	C2	N9	H8	127.987
H3	C4	C6	128.157	C4	C2	N9	106.233
C4	C6	H5	128.416	C4	C6	N7	112.171
H5	C6	N7	119.413	C6	N7	N9	103.805
N7	N9	H8	118.694

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

using model chemistry: QCISD/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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All results from a given calculation for C3H4N2 (1H-Pyrazole)

using model chemistry: QCISD/6-31G*

States and conformations

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