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	hartrees
Energy at 0K	-297.237834
Energy at 298.15K	-297.245099
Nuclear repulsion energy	228.833754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3174	0.19
2	A	3124	3072	0.26
3	A	3085	3034	8.35
4	A	3011	2961	22.72
5	A	1484	1460	19.91
6	A	1481	1457	16.93
7	A	1466	1442	11.52
8	A	1417	1393	1.40
9	A	1399	1376	2.14
10	A	1279	1258	3.63
11	A	1212	1192	3.08
12	A	1152	1133	16.08
13	A	1118	1099	0.02
14	A	1085	1067	25.01
15	A	1038	1021	0.22
16	A	986	970	16.70
17	A	943	927	13.97
18	A	797	784	13.01
19	A	708	696	1.38
20	A	680	668	5.54
21	A	641	630	5.85
22	A	345	340	2.11
23	A	219	215	0.04
24	A	31	31	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.283	1.079	-0.000
N2	-0.577	0.032	-0.000
N3	0.163	-1.114	-0.000
N4	1.414	-0.743	0.000
N5	1.529	0.623	0.000
H6	-0.023	2.124	-0.000
C7	-2.031	-0.012	0.000
H8	-2.432	0.481	-0.900
H9	-2.322	-1.072	-0.001
H10	-2.432	0.478	0.901

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3547	2.1971	2.1449	1.3273	1.0884	2.5586	2.9222	3.3778	2.9230
N2	1.3547		1.3648	2.1366	2.1872	2.1638	1.4551	2.1101	2.0647	2.1102
N3	2.1971	1.3648		1.3051	2.2101	3.2438	2.4555	3.1763	2.4850	3.1754
N4	2.1449	2.1366	1.3051		1.3706	3.2068	3.5219	4.1352	3.7501	4.1347
N5	1.3273	2.1872	2.2101	1.3706		2.1592	3.6166	4.0647	4.2071	4.0650
H6	1.0884	2.1638	3.2438	3.2068	2.1592		2.9321	3.0521	3.9365	3.0537
C7	2.5586	1.4551	2.4555	3.5219	3.6166	2.9321		1.1015	1.0984	1.1015
H8	2.9222	2.1101	3.1763	4.1352	4.0647	3.0521	1.1015		1.7969	1.8010
H9	3.3778	2.0647	2.4850	3.7501	4.2071	3.9365	1.0984	1.7969		1.7969
H10	2.9230	2.1102	3.1754	4.1347	4.0650	3.0537	1.1015	1.8010	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.783	C1	N2	C7	131.145
C1	N5	N4	105.302	N2	C1	N5	109.270
N2	C1	H6	124.304	N2	N3	N4	106.287
N2	C7	H8	110.489	N2	C7	H9	107.083
N2	C7	H10	110.493	N3	N2	C7	121.072
N3	N4	N5	111.358	N5	C1	H6	126.426
H8	C7	H9	109.529	H8	C7	H10	109.677
H9	C7	H10	109.528

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 1-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	C	0.228
2	N	-0.229
3	N	-0.060
4	N	-0.088
5	N	-0.296
6	H	0.196
7	C	-0.381
8	H	0.203
9	H	0.224
10	H	0.203

	x	y	z	Total
	-5.219	2.355	-0.000	5.726
CHELPG
AIM
ESP

	x	y	z
x	8.303	-0.163	-0.000
y	-0.163	6.974	0.000
z	-0.000	0.000	3.796

<r²>	127.091
(<r²>)^1/2	11.273

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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