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	hartrees
Energy at 0K	-297.307737
Energy at 298.15K	-297.315020
Nuclear repulsion energy	229.236881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3204	3175	0.51
2	A	3102	3073	0.41
3	A	3065	3037	9.18
4	A	2993	2966	22.64
5	A	1467	1453	27.30
6	A	1459	1446	11.44
7	A	1439	1426	11.79
8	A	1401	1388	0.24
9	A	1381	1369	2.43
10	A	1272	1261	3.84
11	A	1199	1188	2.76
12	A	1144	1134	14.11
13	A	1104	1094	0.02
14	A	1082	1072	26.02
15	A	1030	1021	0.28
16	A	971	962	15.22
17	A	937	928	15.74
18	A	813	806	15.15
19	A	711	704	1.49
20	A	677	671	5.12
21	A	645	639	6.95
22	A	346	342	2.29
23	A	222	220	0.03
24	A	22	22	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	1.078	-0.000
N2	-0.576	0.033	-0.000
N3	0.164	-1.111	-0.000
N4	1.411	-0.743	0.000
N5	1.526	0.621	0.000
H6	-0.019	2.121	-0.000
C7	-2.030	-0.012	0.000
H8	-2.430	0.477	-0.899
H9	-2.318	-1.070	-0.000
H10	-2.430	0.477	0.899

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3534	2.1924	2.1412	1.3238	1.0858	2.5581	2.9216	3.3737	2.9218
N2	1.3534		1.3619	2.1323	2.1827	2.1612	1.4554	2.1085	2.0618	2.1085
N3	2.1924	1.3619		1.3002	2.2037	3.2371	2.4541	3.1718	2.4823	3.1717
N4	2.1412	2.1323	1.3002		1.3685	3.2005	3.5178	4.1292	3.7432	4.1291
N5	1.3238	2.1827	2.2037	1.3685		2.1533	3.6125	4.0600	4.1996	4.0600
H6	1.0858	2.1612	3.2371	3.2005	2.1533		2.9318	3.0537	3.9326	3.0540
C7	2.5581	1.4554	2.4541	3.5178	3.6125	2.9318		1.0989	1.0959	1.0989
H8	2.9216	2.1085	3.1718	4.1292	4.0600	3.0537	1.0989		1.7924	1.7983
H9	3.3737	2.0618	2.4823	3.7432	4.1996	3.9326	1.0959	1.7924		1.7924
H10	2.9218	2.1085	3.1717	4.1291	4.0600	3.0540	1.0989	1.7983	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.694	C1	N2	C7	131.181
C1	N5	N4	105.357	N2	C1	N5	109.225
N2	C1	H6	124.393	N2	N3	N4	106.420
N2	C7	H8	110.495	N2	C7	H9	106.982
N2	C7	H10	110.496	N3	N2	C7	121.125
N3	N4	N5	111.304	N5	C1	H6	126.382
H8	C7	H9	109.502	H8	C7	H10	109.813
H9	C7	H10	109.502

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

using model chemistry: PBEPBE/6-311G**

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	0.230
2	N	-0.284
3	N	-0.037
4	N	-0.090
5	N	-0.235
6	H	0.137
7	C	-0.187
8	H	0.154
9	H	0.160
10	H	0.154

	x	y	z	Total
	-5.273	2.382	0.000	5.786
CHELPG
AIM
ESP

	x	y	z
x	8.669	-0.124	0.000
y	-0.124	7.316	0.000
z	0.000	0.000	4.173

<r²>	127.047
(<r²>)^1/2	11.272

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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