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	hartrees
Energy at 0K	-39.059405
Energy at 298.15K	-39.065413
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3585	67.56
2	A'	3297	3193	1.65
3	A'	3275	3171	5.90
4	A'	3266	3162	1.73
5	A'	1542	1494	9.17
6	A'	1442	1397	13.59
7	A'	1412	1368	10.04
8	A'	1358	1315	2.88
9	A'	1256	1217	2.47
10	A'	1149	1113	0.57
11	A'	1130	1094	18.86
12	A'	1055	1022	10.03
13	A'	1015	983	41.51
14	A'	915	886	3.56
15	A'	908	879	9.58
16	A"	928	898	0.31
17	A"	877	849	17.67
18	A"	786	762	147.04
19	A"	671	650	70.74
20	A"	636	616	7.65
21	A"	591	572	56.48

Atom	x (Å)	y (Å)
H1	2.135	0.715
C2	1.131	0.301
H3	1.268	-1.935
C4	0.668	-1.031
H5	-1.516	-1.714
C6	-0.772	-0.922
N7	-1.190	0.378
H8	-0.045	2.120
N9	0.000	1.107

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0858	2.7877	2.2803	4.3852	3.3363	3.3425	2.5939	2.1709
C2	1.0858		2.2397	1.4102	3.3270	2.2625	2.3230	2.1666	1.3892
H3	2.7877	2.2397		1.0847	2.7927	2.2773	3.3751	4.2623	3.2955
C4	2.2803	1.4102	1.0847		2.2884	1.4442	2.3321	3.2311	2.2400
H5	4.3852	3.3270	2.7927	2.2884		1.0866	2.1171	4.1071	3.2027
C6	3.3363	2.2625	2.2773	1.4442	1.0866		1.3658	3.1284	2.1712
N7	3.3425	2.3230	3.3751	2.3321	2.1171	1.3658		2.0854	1.3960
H8	2.5939	2.1666	4.2623	3.2311	4.1071	3.1284	2.0854		1.0143
N9	2.1709	1.3892	3.2955	2.2400	3.2027	2.1712	1.3960	1.0143

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	131.585	H1	C2	N9	122.122
C2	C4	H3	127.245	C2	C4	C6	104.861
C2	N9	N7	113.035	C2	N9	H8	128.005
H3	C4	C6	127.894	C4	C2	N9	106.293
C4	C6	H5	128.900	C4	C6	N7	112.157
H5	C6	N7	118.943	C6	N7	N9	103.654
N7	N9	H8	118.960

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

using model chemistry: B3LYP/CEP-31G

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	0.290
2	C	-0.457
3	H	0.322
4	C	-0.004
5	H	0.277
6	C	-0.628
7	N	0.082
8	H	0.337
9	N	-0.220

	x	y	z	Total
	2.472	0.677	0.000	2.562
CHELPG
AIM
ESP

	x	y	z
x	7.160	0.300	-0.000
y	0.300	7.305	0.000
z	-0.000	0.000	2.957

<r²>	68.900
(<r²>)^1/2	8.301

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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