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	hartrees
Energy at 0K	-226.164419
Energy at 298.15K	-226.170464
Nuclear repulsion energy	163.840308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3722	3553	82.52
2	A'	3310	3160	0.49
3	A'	3289	3140	1.41
4	A'	3273	3125	3.58
5	A'	1591	1519	6.30
6	A'	1512	1444	5.28
7	A'	1449	1383	16.13
8	A'	1410	1346	2.57
9	A'	1302	1243	4.55
10	A'	1212	1157	2.11
11	A'	1167	1114	15.96
12	A'	1074	1025	34.74
13	A'	1068	1019	9.35
14	A'	946	903	5.86
15	A'	924	882	9.27
16	A"	910	869	4.84
17	A"	852	814	7.37
18	A"	772	737	70.66
19	A"	706	674	22.55
20	A"	645	616	0.05
21	A"	551	526	50.96

Atom	x (Å)	y (Å)
H1	2.095	0.730
C2	1.105	0.305
H3	1.261	-1.891
C4	0.660	-0.997
H5	-1.479	-1.674
C6	-0.742	-0.885
N7	-1.138	0.380
H8	-0.046	2.081
N9	0.000	1.079

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0779	2.7512	2.2455	4.3076	3.2650	3.2524	2.5319	2.1239
C2	1.0779		2.2017	1.3757	3.2545	2.1972	2.2444	2.1167	1.3489
H3	2.7512	2.2017		1.0769	2.7480	2.2414	3.3038	4.1820	3.2266
C4	2.2455	1.3757	1.0769		2.2439	1.4071	2.2656	3.1585	2.1785
H5	4.3076	3.2545	2.7480	2.2439		1.0795	2.0825	4.0196	3.1252
C6	3.2650	2.1972	2.2414	1.4071	1.0795		1.3259	3.0471	2.0996
N7	3.2524	2.2444	3.3038	2.2656	2.0825	1.3259		2.0216	1.3357
H8	2.5319	2.1167	4.1820	3.1585	4.0196	3.0471	2.0216		1.0035
N9	2.1239	1.3489	3.2266	2.1785	3.1252	2.0996	1.3357	1.0035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.088	H1	C2	N9	121.741
C2	C4	H3	127.286	C2	C4	C6	104.279
C2	N9	N7	113.446	C2	N9	H8	127.648
H3	C4	C6	128.435	C4	C2	N9	106.172
C4	C6	H5	128.462	C4	C6	N7	111.948
H5	C6	N7	119.590	C6	N7	N9	104.155
N7	N9	H8	118.906

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.158
2	C	-0.036
3	H	0.137
4	C	-0.244
5	H	0.140
6	C	-0.018
7	N	-0.234
8	H	0.298
9	N	-0.200

	x	y	z	Total
	2.058	0.894	0.000	2.244
CHELPG
AIM
ESP

	x	y	z
x	6.995	0.271	0.000
y	0.271	7.210	0.000
z	0.000	0.000	3.101

<r²>	79.087
(<r²>)^1/2	8.893

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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