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	hartrees
Energy at 0K	-224.862945
Energy at 298.15K	-224.868815
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3488	62.39
2	A'	3226	3208	1.11
3	A'	3201	3183	2.93
4	A'	3196	3179	3.44
5	A'	1479	1471	11.72
6	A'	1388	1380	8.62
7	A'	1346	1339	7.64
8	A'	1305	1298	2.74
9	A'	1182	1175	1.62
10	A'	1110	1104	7.15
11	A'	1088	1082	14.58
12	A'	1034	1028	7.69
13	A'	935	930	3.47
14	A'	918	913	4.18
15	A'	885	880	22.32
16	A"	887	882	1.28
17	A"	830	825	17.39
18	A"	742	738	78.77
19	A"	653	650	28.19
20	A"	628	625	1.56
21	A"	519	516	80.54

Atom	x (Å)	y (Å)
H1	2.135	0.735
C2	1.131	0.325
H3	1.303	-1.890
C4	0.688	-0.999
H5	-1.446	-1.745
C6	-0.737	-0.925
N7	-1.203	0.359
H8	-0.067	2.136
N9	0.000	1.120

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0839	2.7533	2.2577	4.3556	3.3168	3.3589	2.6102	2.1694
C2	1.0839		2.2215	1.3958	3.3057	2.2478	2.3348	2.1719	1.3828
H3	2.7533	2.2215		1.0827	2.7526	2.2569	3.3675	4.2528	3.2798
C4	2.2577	1.3958	1.0827		2.2608	1.4272	2.3284	3.2245	2.2276
H5	4.3556	3.3057	2.7526	2.2608		1.0843	2.1186	4.1188	3.2092
C6	3.3168	2.2478	2.2569	1.4272	1.0843		1.3659	3.1330	2.1733
N7	3.3589	2.3348	3.3675	2.3284	2.1186	1.3659		2.1086	1.4233
H8	2.6102	2.1719	4.2528	3.2245	4.1188	3.1330	2.1086		1.0183
N9	2.1694	1.3828	3.2798	2.2276	3.2092	2.1733	1.4233	1.0183

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	130.729	H1	C2	N9	122.692
C2	C4	H3	126.889	C2	C4	C6	105.537
C2	N9	N7	112.608	C2	N9	H8	128.881
H3	C4	C6	127.574	C4	C2	N9	106.579
C4	C6	H5	127.838	C4	C6	N7	112.924
H5	C6	N7	119.238	C6	N7	N9	102.352
N7	N9	H8	118.511

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	H	0.191
2	C	0.127
3	H	0.156
4	C	-0.294
5	H	0.185
6	C	0.064
7	N	-0.284
8	H	0.324
9	N	-0.468

	x	y	z	Total
	2.043	0.968	0.000	2.261
CHELPG
AIM
ESP

<r²>	82.696
(<r²>)^1/2	9.094

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

using model chemistry: BLYP/3-21G

States and conformations

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