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	hartrees
Energy at 0K	-297.385844
Energy at 298.15K
HF Energy	-297.385844
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3178	0.11
2	A'	3125	3064	7.11
3	A'	3029	2969	24.74
4	A'	1513	1483	9.71
5	A'	1484	1455	20.00
6	A'	1434	1405	13.80
7	A'	1412	1384	0.38
8	A'	1279	1254	4.90
9	A'	1209	1185	1.08
10	A'	1157	1134	15.50
11	A'	1096	1075	33.76
12	A'	1037	1016	2.92
13	A'	994	974	7.97
14	A'	934	916	8.73
15	A'	675	662	6.68
16	A'	345	338	1.21
17	A"	3110	3049	8.73
18	A"	1477	1448	8.67
19	A"	1137	1115	0.03
20	A"	799	783	13.08
21	A"	711	697	0.72
22	A"	642	630	6.02
23	A"	212	208	0.00
24	A"	60i	59i	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.091	-0.227	0.000
N2	0.000	0.575	0.000
N3	1.105	-0.220	0.000
N4	0.671	-1.449	0.000
N5	-0.699	-1.493	0.000
H6	-2.112	0.136	0.000
C7	0.116	2.027	0.000
H8	-0.891	2.459	0.000
H9	0.658	2.353	0.895
H10	0.658	2.353	-0.895

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3545	2.1962	2.1440	1.3247	1.0837	2.5577	2.6937	3.2438	3.2438
N2	1.3545		1.3610	2.1320	2.1829	2.1576	1.4570	2.0837	2.0970	2.0970
N3	2.1962	1.3610		1.3035	2.2084	3.2369	2.4549	3.3400	2.7605	2.7605
N4	2.1440	2.1320	1.3035		1.3711	3.2026	3.5201	4.2079	3.9060	3.9060
N5	1.3247	2.1829	2.2084	1.3711		2.1560	3.6135	3.9563	4.1758	4.1758
H6	1.0837	2.1576	3.2369	3.2026	2.1560		2.9232	2.6249	3.6602	3.6602
C7	2.5577	1.4570	2.4549	3.5201	3.6135	2.9232		1.0952	1.0963	1.0963
H8	2.6937	2.0837	3.3400	4.2079	3.9563	2.6249	1.0952		1.7922	1.7922
H9	3.2438	2.0970	2.7605	3.9060	4.1758	3.6602	1.0963	1.7922		1.7909
H10	3.2438	2.0970	2.7605	3.9060	4.1758	3.6602	1.0963	1.7922	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.832	C1	N2	C7	130.991
C1	N5	N4	105.583	N2	C1	N5	108.658
N2	C1	H6	124.509	N2	N3	N4	106.654
N2	C7	H8	108.737	N2	C7	H9	109.662
N2	C7	H10	109.662	N3	N2	C7	121.177
N3	N4	N5	111.272	N5	C1	H6	126.832
H8	C7	H9	109.624	H8	C7	H10	109.624
H9	C7	H10	109.516

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

using model chemistry: B97D3/6-31G*

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	C	0.242
2	N	-0.243
3	N	-0.067
4	N	-0.086
5	N	-0.303
6	H	0.192
7	C	-0.332
8	H	0.184
9	H	0.206
10	H	0.206

	x	y	z	Total
	-2.154	5.388	0.000	5.803
CHELPG
AIM
ESP

	x	y	z
x	6.985	0.057	0.000
y	0.057	8.216	0.000
z	0.000	0.000	3.770

<r²>	126.802
(<r²>)^1/2	11.261

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

using model chemistry: B97D3/6-31G*

States and conformations

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