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	hartrees
Energy at 0K	-226.021017
Energy at 298.15K	-226.026922
HF Energy	-226.021017
Nuclear repulsion energy	162.578559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3579	3536	69.38
2	A'	3202	3163	0.69
3	A'	3183	3145	1.57
4	A'	3170	3131	2.84
5	A'	1515	1497	4.91
6	A'	1438	1421	4.74
7	A'	1391	1375	9.89
8	A'	1337	1321	3.12
9	A'	1243	1228	2.90
10	A'	1153	1139	0.33
11	A'	1119	1105	15.99
12	A'	1028	1016	10.10
13	A'	1021	1009	33.42
14	A'	913	902	4.50
15	A'	893	882	8.76
16	A"	864	853	4.77
17	A"	810	800	12.96
18	A"	727	718	86.19
19	A"	677	669	19.51
20	A"	622	615	0.29
21	A"	524	517	45.62

Atom	x (Å)	y (Å)
H1	2.111	0.736
C2	1.114	0.309
H3	1.269	-1.901
C4	0.663	-1.002
H5	-1.485	-1.691
C6	-0.744	-0.897
N7	-1.149	0.381
H8	-0.049	2.100
N9	0.000	1.089

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0848	2.7680	2.2617	4.3388	3.2894	3.2797	2.5553	2.1408
C2	1.0848		2.2156	1.3862	3.2798	2.2154	2.2641	2.1354	1.3596
H3	2.7680	2.2156		1.0841	2.7619	2.2497	3.3249	4.2125	3.2477
C4	2.2617	1.3862	1.0841		2.2564	1.4116	2.2797	3.1825	2.1931
H5	4.3388	3.2798	2.7619	2.2564		1.0863	2.0998	4.0543	3.1518
C6	3.2894	2.2154	2.2497	1.4116	1.0863		1.3407	3.0765	2.1204
N7	3.2797	2.2641	3.3249	2.2797	2.0998	1.3407		2.0406	1.3493
H8	2.5553	2.1354	4.2125	3.1825	4.0543	3.0765	2.0406		1.0126
N9	2.1408	1.3596	3.2477	2.1931	3.1518	2.1204	1.3493	1.0126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	132.115	H1	C2	N9	121.875
C2	C4	H3	127.075	C2	C4	C6	104.709
C2	N9	N7	113.402	C2	N9	H8	127.757
H3	C4	C6	128.215	C4	C2	N9	106.010
C4	C6	H5	128.731	C4	C6	N7	111.829
H5	C6	N7	119.440	C6	N7	N9	104.049
N7	N9	H8	118.840

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.125
2	C	-0.102
3	H	0.120
4	C	-0.143
5	H	0.097
6	C	-0.103
7	N	-0.201
8	H	0.189
9	N	0.018

	x	y	z	Total
	2.048	0.910	0.000	2.241
CHELPG
AIM
ESP

	x	y	z
x	8.103	0.229	0.000
y	0.229	8.091	0.000
z	0.000	0.000	4.462

<r²>	80.659
(<r²>)^1/2	8.981

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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