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	hartrees
Energy at 0K	-297.277453
Energy at 298.15K	-297.284868
HF Energy	-297.277453
Nuclear repulsion energy	231.614377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3319	3169	1.59
2	A'	3199	3054	2.95
3	A'	3094	2954	19.52
4	A'	1560	1490	35.08
5	A'	1525	1456	17.57
6	A'	1473	1406	2.00
7	A'	1457	1391	2.96
8	A'	1365	1304	7.25
9	A'	1291	1232	4.67
10	A'	1225	1170	17.27
11	A'	1145	1094	33.05
12	A'	1089	1040	7.06
13	A'	1067	1018	0.83
14	A'	1008	963	5.34
15	A'	709	677	7.65
16	A'	357	341	1.48
17	A"	3184	3040	2.86
18	A"	1481	1414	12.58
19	A"	1151	1099	0.01
20	A"	853	815	17.18
21	A"	742	709	0.88
22	A"	668	638	7.50
23	A"	229	219	0.01
24	A"	15	15	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-1.081	-0.227	0.000
N2	0.000	0.568	0.000
N3	1.086	-0.215	0.000
N4	0.664	-1.433	0.000
N5	-0.682	-1.480	0.000
H6	-2.102	0.124	0.000
C7	0.115	2.009	0.000
H8	-0.887	2.440	0.000
H9	0.654	2.335	0.891
H10	0.654	2.335	-0.891

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3418	2.1673	2.1205	1.3144	1.0794	2.5357	2.6743	3.2204	3.2204
N2	1.3418		1.3392	2.1076	2.1582	2.1480	1.4455	2.0714	2.0848	2.0848
N3	2.1673	1.3392		1.2885	2.1740	3.2060	2.4270	3.3080	2.7364	2.7364
N4	2.1205	2.1076	1.2885		1.3467	3.1733	3.4848	4.1713	3.8720	3.8720
N5	1.3144	2.1582	2.1740	1.3467		2.1416	3.5784	3.9249	4.1394	4.1394
H6	1.0794	2.1480	3.2060	3.1733	2.1416		2.9095	2.6153	3.6438	3.6438
C7	2.5357	1.4455	2.4270	3.4848	3.5784	2.9095		1.0904	1.0915	1.0915
H8	2.6743	2.0714	3.3080	4.1713	3.9249	2.6153	1.0904		1.7826	1.7826
H9	3.2204	2.0848	2.7364	3.8720	4.1394	3.6438	1.0915	1.7826		1.7825
H10	3.2204	2.0848	2.7364	3.8720	4.1394	3.6438	1.0915	1.7826	1.7825

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.873	C1	N2	C7	130.899
C1	N5	N4	105.655	N2	C1	N5	108.677
N2	C1	H6	124.673	N2	N3	N4	106.641
N2	C7	H8	108.732	N2	C7	H9	109.733
N2	C7	H10	109.733	N3	N2	C7	121.228
N3	N4	N5	111.154	N5	C1	H6	126.650
H8	C7	H9	109.574	H8	C7	H10	109.574
H9	C7	H10	109.479

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.038
2	N	-0.033
3	N	-0.008
4	N	-0.124
5	N	-0.188
6	H	0.193
7	C	-0.379
8	H	0.177
9	H	0.200
10	H	0.200

	x	y	z	Total
	-2.358	5.749	0.000	6.213
CHELPG
AIM
ESP

	x	y	z
x	7.715	0.153	0.000
y	0.153	8.909	0.000
z	0.000	0.000	4.910

<r²>	125.270
(<r²>)^1/2	11.192

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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