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	hartrees
Energy at 0K	-297.491804
Energy at 298.15K	-297.499020
HF Energy	-297.491804
Nuclear repulsion energy	227.995068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3582	3531	55.48
2	A'	3102	3058	2.66
3	A'	2995	2952	15.48
4	A'	1537	1515	45.98
5	A'	1469	1447	2.01
6	A'	1395	1375	1.17
7	A'	1362	1342	28.07
8	A'	1318	1299	3.69
9	A'	1214	1197	17.39
10	A'	1072	1056	0.36
11	A'	1048	1033	19.85
12	A'	986	972	3.18
13	A'	964	950	8.02
14	A'	942	929	9.61
15	A'	675	665	1.92
16	A'	334	329	3.66
17	A"	3051	3008	10.17
18	A"	1458	1437	10.41
19	A"	1043	1028	0.87
20	A"	714	703	6.44
21	A"	680	670	25.77
22	A"	541	533	54.44
23	A"	251	247	0.07
24	A"	45	44	0.43

Atom	x (Å)	y (Å)	z (Å)
N1	-1.149	-0.055	0.000
C2	0.000	0.603	0.000
C3	0.183	2.079	0.000
H4	0.733	2.412	0.888
H5	0.733	2.412	-0.888
H6	-0.800	2.554	0.000
N7	0.994	-0.318	0.000
N8	0.449	-1.565	0.000
N9	-0.831	-1.387	0.000
H10	1.998	-0.202	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3242	2.5151	3.2274	3.2274	2.6315	2.1594	2.1988	1.3693	3.1508
C2	1.3242		1.4866	2.1441	2.1441	2.1079	1.3556	2.2146	2.1567	2.1544
C3	2.5151	1.4866		1.0962	1.0962	1.0916	2.5304	3.6536	3.6108	2.9149
H4	3.2274	2.1441	1.0962		1.7751	1.7771	2.8828	4.0852	4.2032	3.0367
H5	3.2274	2.1441	1.0962	1.7751		1.7771	2.8828	4.0852	4.2032	3.0367
H6	2.6315	2.1079	1.0916	1.7771	1.7771		3.3861	4.3039	3.9404	3.9272
N7	2.1594	1.3556	2.5304	2.8828	2.8828	3.3861		1.3612	2.1153	1.0107
N8	2.1988	2.2146	3.6536	4.0852	4.0852	4.3039	1.3612		1.2925	2.0639
N9	1.3693	2.1567	3.6108	4.2032	4.2032	3.9404	2.1153	1.2925		3.0676
H10	3.1508	2.1544	2.9149	3.0367	3.0367	3.9272	1.0107	2.0639	3.0676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.870	N1	C2	N7	107.373
N1	N9	N8	111.357	C2	N1	N9	106.384
C2	C3	H4	111.326	C2	C3	H5	111.326
C2	C3	H6	108.716	C2	N7	N8	109.203
C2	N7	H10	130.569	C3	C2	N7	125.758
H4	C3	H5	108.121	H4	C3	H6	108.640
H5	C3	H6	108.640	N7	N8	N9	105.683
N8	N7	H10	120.228

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

using model chemistry: B97D3/TZVP

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	N	-0.020
2	C	-0.052
3	C	-0.396
4	H	0.137
5	H	0.137
6	H	0.161
7	N	-0.060
8	N	-0.081
9	N	-0.079
10	H	0.253

	x	y	z	Total
	4.171	4.082	0.000	5.836
CHELPG
AIM
ESP

	x	y	z
x	7.737	0.285	0.000
y	0.285	9.206	0.000
z	0.000	0.000	4.831

<r²>	129.605
(<r²>)^1/2	11.384

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

using model chemistry: B97D3/TZVP

States and conformations

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