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	hartrees
Energy at 0K	-295.828485
Energy at 298.15K	-295.836206
Nuclear repulsion energy	232.117228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3898	3540	130.29
2	A	3319	3014	2.63
3	A	3200	2906	15.50
4	A	1784	1620	61.71
5	A	1624	1474	14.86
6	A	1616	1467	12.97
7	A	1553	1411	27.28
8	A	1526	1386	4.41
9	A	1445	1312	15.38
10	A	1242	1127	18.68
11	A	1206	1095	1.45
12	A	1181	1073	28.99
13	A	1126	1022	2.32
14	A	1074	975	2.45
15	A	734	666	5.02
16	A	363	330	4.45
17	A	3271	2970	12.61
18	A	1582	1437	9.38
19	A	1161	1054	2.27
20	A	815	740	5.03
21	A	773	702	7.43
22	A	603	547	94.41
23	A	302	274	0.00
24	A	93	84	0.48

Atom	x (Å)	y (Å)	z (Å)
N1	-1.125	-0.055	0.000
C2	0.000	0.584	0.000
C3	0.189	2.062	0.000
H4	0.741	2.382	0.885
H5	0.741	2.382	-0.885
H6	-0.787	2.537	0.000
N7	0.976	-0.329	0.000
N8	0.421	-1.536	0.000
N9	-0.815	-1.360	0.000
H10	1.968	-0.223	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.2941	2.4917	3.1945	3.1945	2.6143	2.1190	2.1407	1.3414	3.0975
C2	1.2941		1.4894	2.1364	2.1364	2.1058	1.3368	2.1615	2.1084	2.1270
C3	2.4917	1.4894		1.0908	1.0908	1.0866	2.5167	3.6047	3.5661	2.8951
H4	3.1945	2.1364	1.0908		1.7702	1.7726	2.8617	4.0294	4.1483	3.0127
H5	3.1945	2.1364	1.0908	1.7702		1.7726	2.8617	4.0294	4.1483	3.0127
H6	2.6143	2.1058	1.0866	1.7726	1.7726		3.3654	4.2485	3.8976	3.9000
N7	2.1190	1.3368	2.5167	2.8617	2.8617	3.3654		1.3283	2.0668	0.9973
N8	2.1407	2.1615	3.6047	4.0294	4.0294	4.2485	1.3283		1.2485	2.0288
N9	1.3414	2.1084	3.5661	4.1483	4.1483	3.8976	2.0668	1.2485		3.0063
H10	3.0975	2.1270	2.8951	3.0127	3.0127	3.9000	0.9973	2.0288	3.0063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.923	N1	C2	N7	107.293
N1	N9	N8	111.447	C2	N1	N9	106.249
C2	C3	H4	110.845	C2	C3	H5	110.845
C2	C3	H6	108.655	C2	N7	N8	108.391
C2	N7	H10	130.799	C3	C2	N7	125.784
H4	C3	H5	108.463	H4	C3	H6	108.998
H5	C3	H6	108.998	N7	N8	N9	106.620
N8	N7	H10	120.810

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)

using model chemistry: HF/cc-pVDZ

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	CHELPG
1	N	-0.285	-0.456
2	C	0.220	0.575
3	C	0.025	-0.436
4	H	0.065	0.116
5	H	0.065	0.116
6	H	0.081	0.147
7	N	-0.176	0.032
8	N	-0.054	-0.267
9	N	-0.080	-0.038
10	H	0.140	0.212

	x	y	z	Total
	4.301	4.046	0.000	5.905
CHELPG
AIM
ESP

	x	y	z
x	6.347	0.239	0.000
y	0.239	7.328	0.000
z	0.000	0.000	3.740

<r²>	126.342
(<r²>)^1/2	11.240

All results from a given calculation for C2H4N4 (1H-Tetrazole, 5-methyl-)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)