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	hartrees
Energy at 0K	-226.278714
Energy at 298.15K	-226.284705
HF Energy	-226.278714
Nuclear repulsion energy	163.249954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3536	85.31
2	A'	3275	3162	0.30
3	A'	3258	3146	1.14
4	A'	3245	3133	2.95
5	A'	1568	1513	6.32
6	A'	1476	1425	7.40
7	A'	1422	1373	12.35
8	A'	1384	1336	5.65
9	A'	1281	1237	1.84
10	A'	1175	1134	0.11
11	A'	1142	1102	22.81
12	A'	1057	1021	6.99
13	A'	1044	1008	41.23
14	A'	945	913	5.69
15	A'	928	896	8.80
16	A"	894	863	6.10
17	A"	844	814	9.82
18	A"	751	725	96.06
19	A"	690	666	22.37
20	A"	636	614	0.01
21	A"	520	502	56.43

Atom	x (Å)	y (Å)
H1	2.070	0.633
C2	1.083	0.299
H3	1.201	-1.853
C4	0.629	-0.982
H5	-1.427	-1.657
C6	-0.739	-0.872
N7	-1.099	0.390
H8	0.008	2.044
N9	0.000	1.063

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0424	2.6341	2.1647	4.1800	3.1876	3.1783	2.4985	2.1142
C2	1.0424		2.1553	1.3590	3.1816	2.1662	2.1836	2.0495	1.3252
H3	2.6341	2.1553		1.0419	2.6350	2.1741	3.2126	4.0754	3.1534
C4	2.1647	1.3590	1.0419		2.1638	1.3730	2.2066	3.0889	2.1394
H5	4.1800	3.1816	2.6350	2.1638		1.0429	2.0728	3.9685	3.0708
C6	3.1876	2.1662	2.1741	1.3730	1.0429		1.3126	3.0101	2.0713
N7	3.1783	2.1836	3.2126	2.2066	2.0728	1.3126		1.9895	1.2882
H8	2.4985	2.0495	4.0754	3.0889	3.9685	3.0101	1.9895		0.9810
N9	2.1142	1.3252	3.1534	2.1394	3.0708	2.0713	1.2882	0.9810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	128.221	H1	C2	N9	126.089
C2	C4	H3	127.222	C2	C4	C6	104.914
C2	N9	N7	113.337	C2	N9	H8	124.743
H3	C4	C6	127.863	C4	C2	N9	105.690
C4	C6	H5	126.644	C4	C6	N7	110.479
H5	C6	N7	122.877	C6	N7	N9	105.579
N7	N9	H8	121.920

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

using model chemistry: B3LYP/TZVP

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	0.123
2	C	-0.176
3	H	0.136
4	C	-0.023
5	H	0.113
6	C	-0.220
7	N	-0.106
8	H	0.250
9	N	-0.096

	x	y	z	Total
	2.190	0.876	0.000	2.359
CHELPG
AIM
ESP

	x	y	z
x	7.628	0.215	0.000
y	0.215	7.693	0.000
z	0.000	0.000	4.187

<r²>	80.199
(<r²>)^1/2	8.955

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

using model chemistry: B3LYP/TZVP

States and conformations

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