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	hartrees
Energy at 0K	-224.035148
Energy at 298.15K	-224.041121
HF Energy	-223.520013
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3626	3514	90.35
2	A'	3273	3172	0.34
3	A'	3248	3148	4.49
4	A'	3242	3142	1.58
5	A'	1538	1490	14.82
6	A'	1437	1393	14.64
7	A'	1394	1351	9.21
8	A'	1354	1313	5.50
9	A'	1235	1197	2.80
10	A'	1152	1116	5.73
11	A'	1098	1064	23.13
12	A'	1055	1022	1.40
13	A'	972	942	4.99
14	A'	951	922	4.89
15	A'	918	889	21.63
16	A"	888	861	6.85
17	A"	854	828	6.46
18	A"	764	740	90.78
19	A"	673	652	31.84
20	A"	643	623	1.38
21	A"	551	534	97.77

Atom	x (Å)	y (Å)
H1	2.127	0.735
C2	1.127	0.321
H3	1.300	-1.889
C4	0.689	-0.997
H5	-1.452	-1.737
C6	-0.742	-0.921
N7	-1.194	0.357
H8	-0.064	2.129
N9	0.000	1.121

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0821	2.7511	2.2514	4.3502	3.3132	3.3427	2.5971	2.1621
C2	1.0821		2.2169	1.3895	3.3002	2.2449	2.3216	2.1649	1.3820
H3	2.7511	2.2169		1.0808	2.7561	2.2601	3.3559	4.2429	3.2780
C4	2.2514	1.3895	1.0808		2.2654	1.4335	2.3193	3.2155	2.2269
H5	4.3502	3.3002	2.7561	2.2654		1.0817	2.1100	4.1078	3.2055
C6	3.3132	2.2449	2.2601	1.4335	1.0817		1.3551	3.1243	2.1721
N7	3.3427	2.3216	3.3559	2.3193	2.1100	1.3551		2.1016	1.4172
H8	2.5971	2.1649	4.2429	3.2155	4.1078	3.1243	2.1016		1.0104
N9	2.1621	1.3820	3.2780	2.2269	3.2055	2.1721	1.4172	1.0104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	130.864	H1	C2	N9	122.200
C2	C4	H3	127.193	C2	C4	C6	105.340
C2	N9	N7	112.069	C2	N9	H8	128.958
H3	C4	C6	127.467	C4	C2	N9	106.936
C4	C6	H5	127.945	C4	C6	N7	112.514
H5	C6	N7	119.542	C6	N7	N9	103.141
N7	N9	H8	118.974

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

using model chemistry: QCISD/3-21G

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/3-21G

States and conformations

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