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	hartrees
Energy at 0K	-296.018555
Energy at 298.15K	-296.025932
Nuclear repulsion energy	231.439556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3174	4.00
2	A	3111	3076	0.13
3	A	3088	3053	0.88
4	A	2999	2965	12.51
5	A	1521	1504	22.42
6	A	1452	1436	10.66
7	A	1397	1381	7.38
8	A	1383	1367	12.58
9	A	1362	1347	2.64
10	A	1317	1303	5.59
11	A	1237	1223	3.50
12	A	1180	1167	9.10
13	A	1100	1088	18.55
14	A	1088	1076	1.90
15	A	1075	1063	10.83
16	A	1013	1001	1.74
17	A	977	966	8.37
18	A	806	797	14.11
19	A	730	722	0.96
20	A	706	698	5.32
21	A	665	657	8.32
22	A	348	344	1.76
23	A	230	228	0.04
24	A	28	28	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.274	1.069	-0.003
N2	-0.569	0.026	-0.011
N3	0.158	-1.098	-0.005
N4	1.402	-0.731	0.004
N5	1.511	0.610	0.006
H6	-0.035	2.118	-0.008
C7	-2.002	-0.016	0.007
H8	-2.396	0.971	-0.290
H9	-2.346	-0.783	-0.708
H10	-2.370	-0.273	1.018

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3419	2.1703	2.1241	1.3194	1.0934	2.5216	2.6872	3.2861	3.1358
N2	1.3419		1.3387	2.1113	2.1608	2.1595	1.4329	2.0752	2.0735	2.0948
N3	2.1703	1.3387		1.2964	2.1785	3.2218	2.4153	3.2989	2.6205	2.8489
N4	2.1241	2.1113	1.2964		1.3450	3.1907	3.4773	4.1715	3.8155	3.9319
N5	1.3194	2.1608	2.1785	1.3450		2.1600	3.5679	3.9346	4.1630	4.1064
H6	1.0934	2.1595	3.2218	3.1907	2.1600		2.9025	2.6401	3.7754	3.4956
C7	2.5216	1.4329	2.4153	3.4773	3.5679	2.9025		1.1036	1.1039	1.1059
H8	2.6872	2.0752	3.2989	4.1715	3.9346	2.6401	1.1036		1.8040	1.8045
H9	3.2861	2.0735	2.6205	3.8155	4.1630	3.7754	1.1039	1.8040		1.8000
H10	3.1358	2.0948	2.8489	3.9319	4.1064	3.4956	1.1059	1.8045	1.8000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	108.124	C1	N2	C7	130.635
C1	N5	N4	105.723	N2	C1	N5	108.565
N2	C1	H6	124.621	N2	N3	N4	106.481
N2	C7	H8	109.108	N2	C7	H9	108.955
N2	C7	H10	110.540	N3	N2	C7	121.222
N3	N4	N5	111.107	N5	C1	H6	126.814
H8	C7	H9	109.614	H8	C7	H10	109.520
H9	C7	H10	109.088

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

using model chemistry: LSDA/aug-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
1	C	0.446
2	N	0.117
3	N	-0.177
4	N	-0.337
5	N	-0.124
6	H	-0.306
7	C	0.922
8	H	-0.251
9	H	-0.175
10	H	-0.116

	x	y	z	Total
	-5.470	2.523	-0.011	6.024
CHELPG
AIM
ESP

	x	y	z
x	9.929	0.030	-0.031
y	0.030	8.439	-0.004
z	-0.031	-0.004	5.547

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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