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	hartrees
Energy at 0K	-226.130715
Energy at 298.15K	-226.136740
Nuclear repulsion energy	163.493281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3533	84.20
2	A'	3301	3173	0.34
3	A'	3281	3154	1.34
4	A'	3263	3136	3.77
5	A'	1586	1524	5.47
6	A'	1508	1450	4.36
7	A'	1459	1402	14.46
8	A'	1403	1349	1.44
9	A'	1281	1231	4.95
10	A'	1210	1163	3.11
11	A'	1155	1110	13.97
12	A'	1059	1018	39.63
13	A'	1049	1009	8.83
14	A'	929	893	4.16
15	A'	910	875	9.26
16	A"	898	863	4.32
17	A"	845	812	7.73
18	A"	757	727	74.01
19	A"	701	673	23.77
20	A"	640	615	0.01
21	A"	556	534	45.37

Atom	x (Å)	y (Å)
H1	2.105	0.731
C2	1.108	0.303
H3	1.262	-1.903
C4	0.660	-1.001
H5	-1.489	-1.675
C6	-0.744	-0.884
N7	-1.140	0.384
H8	-0.041	2.088
N9	0.000	1.079

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0849	2.7653	2.2555	4.3251	3.2752	3.2638	2.5393	2.1339
C2	1.0849		2.2113	1.3789	3.2648	2.2001	2.2497	2.1226	1.3528
H3	2.7653	2.2113		1.0843	2.7603	2.2502	3.3166	4.1978	3.2377
C4	2.2555	1.3789	1.0843		2.2523	1.4092	2.2713	3.1672	2.1820
H5	4.3251	3.2648	2.7603	2.2523		1.0866	2.0886	4.0318	3.1307
C6	3.2752	2.2001	2.2502	1.4092	1.0866		1.3283	3.0536	2.0990
N7	3.2638	2.2497	3.3166	2.2713	2.0886	1.3283		2.0273	1.3350
H8	2.5393	2.1226	4.1978	3.1672	4.0318	3.0536	2.0273		1.0097
N9	2.1339	1.3528	3.2377	2.1820	3.1307	2.0990	1.3350	1.0097

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.182	H1	C2	N9	121.795
C2	C4	H3	127.313	C2	C4	C6	104.200
C2	N9	N7	113.653	C2	N9	H8	127.314
H3	C4	C6	128.487	C4	C2	N9	106.023
C4	C6	H5	128.495	C4	C6	N7	112.103
H5	C6	N7	119.401	C6	N7	N9	104.021
N7	N9	H8	119.032

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

using model chemistry: B1B95/cc-pVDZ

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	0.013
2	C	0.141
3	H	-0.013
4	C	-0.150
5	H	0.002
6	C	0.120
7	N	-0.196
8	H	0.109
9	N	-0.027

	x	y	z	Total
	1.953	1.036	0.000	2.210
CHELPG
AIM
ESP

	x	y	z
x	7.027	0.333	0.000
y	0.333	7.260	0.000
z	0.000	0.000	2.875

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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