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	hartrees
Energy at 0K	-223.714499
Energy at 298.15K	-223.720507
Nuclear repulsion energy	161.587524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3544	92.68
2	A'	3248	3248	0.38
3	A'	3221	3221	0.08
4	A'	3215	3215	1.05
5	A'	1506	1506	14.11
6	A'	1422	1422	11.06
7	A'	1378	1378	6.94
8	A'	1327	1327	2.87
9	A'	1242	1242	2.13
10	A'	1138	1138	5.78
11	A'	1130	1130	14.58
12	A'	1052	1052	9.50
13	A'	990	990	20.28
14	A'	937	937	3.45
15	A'	923	923	16.51
16	A"	910	910	0.88
17	A"	843	843	17.22
18	A"	751	751	84.61
19	A"	682	682	43.93
20	A"	649	649	7.18
21	A"	616	616	83.02

Atom	x (Å)	y (Å)
H1	2.124	0.722
C2	1.116	0.317
H3	1.283	-1.889
C4	0.672	-0.993
H5	-1.456	-1.722
C6	-0.736	-0.908
N7	-1.172	0.367
H8	-0.060	2.118
N9	0.000	1.101

	H1	C2	H3	C4	H5	C6	N7	H8	N9
H1		1.0861	2.7430	2.2469	4.3342	3.2917	3.3147	2.5920	2.1572
C2	1.0861		2.2127	1.3834	3.2820	2.2206	2.2883	2.1506	1.3633
H3	2.7430	2.2127		1.0848	2.7442	2.2448	3.3342	4.2261	3.2534
C4	2.2469	1.3834	1.0848		2.2492	1.4105	2.2910	3.1957	2.1986
H5	4.3342	3.2820	2.7442	2.2492		1.0863	2.1078	4.0853	3.1757
C6	3.2917	2.2206	2.2448	1.4105	1.0863		1.3475	3.1005	2.1393
N7	3.3147	2.2883	3.3342	2.2910	2.1078	1.3475		2.0740	1.3826
H8	2.5920	2.1506	4.2261	3.1957	4.0853	3.1005	2.0740		1.0191
N9	2.1572	1.3633	3.2534	2.1986	3.1757	2.1393	1.3826	1.0191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	130.590	H1	C2	N9	123.062
C2	C4	H3	126.987	C2	C4	C6	105.274
C2	N9	N7	112.885	C2	N9	H8	128.458
H3	C4	C6	127.739	C4	C2	N9	106.348
C4	C6	H5	128.062	C4	C6	N7	112.317
H5	C6	N7	119.621	C6	N7	N9	103.177
N7	N9	H8	118.657

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

using model chemistry: SVWN/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	0.235
2	C	0.089
3	H	0.201
4	C	-0.343
5	H	0.226
6	C	0.011
7	N	-0.276
8	H	0.358
9	N	-0.502

	x	y	z	Total
	2.104	1.065	0.000	2.358
CHELPG
AIM
ESP

	x	y	z
x	6.432	0.337	0.000
y	0.337	6.684	0.000
z	0.000	0.000	1.851

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/3-21G*

States and conformations

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