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	hartrees
Energy at 0K	-224.847271
Energy at 298.15K	-224.853347
Nuclear repulsion energy	161.653597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3654	3489	95.21
2	A'	3335	3184	0.05
3	A'	3312	3163	1.45
4	A'	3305	3156	2.09
5	A'	1548	1478	15.16
6	A'	1452	1387	11.69
7	A'	1408	1344	8.65
8	A'	1363	1302	3.46
9	A'	1261	1204	2.15
10	A'	1159	1107	4.05
11	A'	1140	1088	19.59
12	A'	1075	1027	5.91
13	A'	997	952	17.10
14	A'	951	908	3.41
15	A'	932	890	18.78
16	A"	955	912	1.18
17	A"	894	854	12.27
18	A"	793	757	92.91
19	A"	688	657	57.43
20	A"	661	631	8.07
21	A"	614	586	72.11

Atom	x (Å)	y (Å)
H1	2.111	0.725
C2	1.116	0.318
H3	1.283	-1.877
C4	0.677	-0.990
H5	-1.445	-1.716
C6	-0.735	-0.909
N7	-1.176	0.360
H8	-0.065	2.109
N9	0.000	1.103

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0753	2.7304	2.2361	4.3138	3.2819	3.3077	2.5787	2.1450
C2	1.0753		2.2016	1.3804	3.2710	2.2208	2.2925	2.1447	1.3643
H3	2.7304	2.2016		1.0740	2.7332	2.2385	3.3249	4.2076	3.2448
C4	2.2361	1.3804	1.0740		2.2429	1.4143	2.2933	3.1869	2.2005
H5	4.3138	3.2710	2.7332	2.2429		1.0754	2.0941	4.0669	3.1684
C6	3.2819	2.2208	2.2385	1.4143	1.0754		1.3437	3.0914	2.1422
N7	3.3077	2.2925	3.3249	2.2933	2.0941	1.3437		2.0721	1.3912
H8	2.5787	2.1447	4.2076	3.1869	4.0669	3.0914	2.0721		1.0077
N9	2.1450	1.3643	3.2448	2.2005	3.1684	2.1422	1.3912	1.0077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	130.760	H1	C2	N9	122.658
C2	C4	H3	127.088	C2	C4	C6	105.232
C2	N9	N7	112.601	C2	N9	H8	128.792
H3	C4	C6	127.680	C4	C2	N9	106.582
C4	C6	H5	128.024	C4	C6	N7	112.477
H5	C6	N7	119.498	C6	N7	N9	103.107
N7	N9	H8	118.607

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

using model chemistry: B1B95/3-21G*

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	0.240
2	C	0.123
3	H	0.207
4	C	-0.370
5	H	0.231
6	C	0.047
7	N	-0.297
8	H	0.361
9	N	-0.542

	x	y	z	Total
	2.166	0.938	0.000	2.360
CHELPG
AIM
ESP

	x	y	z
x	6.298	0.329	0.000
y	0.329	6.628	0.000
z	0.000	0.000	1.812

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/3-21G*

States and conformations

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