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	hartrees
Energy at 0K	-297.244920
Energy at 298.15K	-297.252377
Nuclear repulsion energy	230.092116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3178	0.85
2	A	3134	3082	0.48
3	A	3099	3047	5.34
4	A	3021	2971	16.79
5	A	1485	1461	6.52
6	A	1456	1432	11.35
7	A	1443	1419	10.67
8	A	1413	1390	1.12
9	A	1377	1354	7.70
10	A	1282	1260	12.71
11	A	1259	1238	9.59
12	A	1207	1187	7.30
13	A	1135	1116	10.18
14	A	1119	1100	0.17
15	A	1015	998	20.05
16	A	996	979	17.30
17	A	984	968	10.14
18	A	843	829	10.87
19	A	704	693	9.64
20	A	700	688	4.48
21	A	668	657	5.01
22	A	362	356	4.77
23	A	225	221	4.97
24	A	90	88	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	2.316	-1.215	0.000
C2	1.414	-0.606	0.000
N3	0.181	-1.132	-0.000
N4	1.423	0.755	-0.000
N5	0.153	1.124	0.000
N6	-0.560	-0.017	-0.000
H7	-2.380	-0.551	-0.897
H8	-2.346	1.016	-0.003
H9	-2.380	-0.546	0.900
C10	-2.013	-0.031	0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0882	2.1362	2.1625	3.1861	3.1149	4.8266	5.1677	4.8277	4.4875
C2	1.0882		1.3406	1.3602	2.1409	2.0597	3.8993	4.0946	3.8999	3.4748
N3	2.1362	1.3406		2.2585	2.2561	1.3381	2.7752	3.3159	2.7772	2.4546
N4	2.1625	1.3602	2.2585		1.3231	2.1278	4.1200	3.7782	4.1191	3.5246
N5	3.1861	2.1409	2.2561	1.3231		1.3457	3.1667	2.5012	3.1647	2.4544
N6	3.1149	2.0597	1.3381	2.1278	1.3457		2.0985	2.0633	2.0986	1.4531
H7	4.8266	3.8993	2.7752	4.1200	3.1667	2.0985		1.8042	1.7979	1.1005
H8	5.1677	4.0946	3.3159	3.7782	2.5012	2.0633	1.8042		1.8041	1.0979
H9	4.8277	3.8999	2.7772	4.1191	3.1647	2.0986	1.7979	1.8041		1.1005
C10	4.4875	3.4748	2.4546	3.5246	2.4544	1.4531	1.1005	1.0979	1.1005

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	122.833	H1	C2	N4	123.682
C2	N3	N6	100.512	C2	N4	N5	105.845
N3	C2	N4	113.485	N3	N6	N5	114.415
N3	N6	C10	123.083	N4	N5	N6	105.743
N5	N6	C10	122.502	N6	C10	H7	109.755
N6	C10	H8	107.137	N6	C10	H9	109.765
H7	C10	H8	110.309	H7	C10	H9	109.544
H8	C10	H9	110.300

All results from a given calculation for C₂H₄N₄ (2H-Tetrazole, 2-methyl-)

using model chemistry: PBEPBEultrafine/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	H	0.183
2	C	0.180
3	N	-0.263
4	N	-0.276
5	N	-0.057
6	N	-0.039
7	H	0.209
8	H	0.215
9	H	0.209
10	C	-0.360

	x	y	z	Total
	-2.447	-1.417	0.000	2.827
CHELPG
AIM
ESP

	x	y	z
x	8.837	-0.163	-0.001
y	-0.163	6.600	-0.000
z	-0.001	-0.000	3.766

<r²>	125.138
(<r²>)^1/2	11.186

All results from a given calculation for C2H4N4 (2H-Tetrazole, 2-methyl-)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₂H₄N₄ (2H-Tetrazole, 2-methyl-)