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	hartrees
Energy at 0K	-53.209446
Energy at 298.15K	-53.216778
Nuclear repulsion energy	120.863293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3300	3158	0.15
2	A	3207	3069	7.50
3	A	3186	3049	14.44
4	A	3099	2966	28.13
5	A	1552	1485	39.19
6	A	1510	1445	12.67
7	A	1474	1411	10.03
8	A	1463	1400	1.79
9	A	1446	1384	3.32
10	A	1362	1303	8.81
11	A	1299	1243	6.98
12	A	1219	1167	17.08
13	A	1138	1089	29.51
14	A	1134	1085	3.33
15	A	1083	1037	8.54
16	A	1057	1012	0.39
17	A	987	945	4.77
18	A	851	815	21.98
19	A	723	692	1.08
20	A	695	665	8.19
21	A	654	626	7.17
22	A	338	324	1.57
23	A	224	214	0.04
24	A	15	15	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	1.075	-0.004
N2	-0.573	0.027	-0.016
N3	0.162	-1.107	-0.005
N4	1.413	-0.737	0.005
N5	1.525	0.616	0.008
H6	-0.023	2.119	-0.008
C7	-2.029	-0.014	0.009
H8	-2.422	0.955	-0.326
H9	-2.374	-0.806	-0.669
H10	-2.388	-0.225	1.028

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3517	2.1846	2.1361	1.3257	1.0880	2.5541	2.7251	3.3207	3.1435
N2	1.3517		1.3514	2.1279	2.1795	2.1627	1.4567	2.0919	2.0889	2.1091
N3	2.1846	1.3514		1.3041	2.1971	3.2310	2.4482	3.3213	2.6383	2.8895
N4	2.1361	2.1279	1.3041		1.3582	3.1970	3.5167	4.2046	3.8465	3.9694
N5	1.3257	2.1795	2.1971	1.3582		2.1580	3.6097	3.9758	4.2050	4.1310
H6	1.0880	2.1627	3.2310	3.1970	2.1580		2.9280	2.6849	3.8097	3.4873
C7	2.5541	1.4567	2.4482	3.5167	3.6097	2.9280		1.0985	1.0979	1.1004
H8	2.7251	2.0919	3.3213	4.2046	3.9758	2.6849	1.0985		1.7946	1.7961
H9	3.3207	2.0889	2.6383	3.8465	4.2050	3.8097	1.0979	1.7946		1.7935
H10	3.1435	2.1091	2.8895	3.9694	4.1310	3.4873	1.1004	1.7961	1.7935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.840	C1	N2	C7	130.822
C1	N5	N4	105.469	N2	C1	N5	108.982
N2	C1	H6	124.521	N2	N3	N4	106.495
N2	C7	H8	109.102	N2	C7	H9	108.900
N2	C7	H10	110.356	N3	N2	C7	121.298
N3	N4	N5	111.214	N5	C1	H6	126.496
H8	C7	H9	109.589	H8	C7	H10	109.535
H9	C7	H10	109.344

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

using model chemistry: B1B95/CEP-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	-0.666
2	N	0.343
3	N	-0.054
4	N	-0.124
5	N	0.128
6	H	0.274
7	C	-0.534
8	H	0.201
9	H	0.225
10	H	0.205

	x	y	z	Total
	-5.606	2.575	-0.018	6.170
CHELPG
AIM
ESP

	x	y	z
x	8.055	0.013	-0.047
y	0.013	6.964	-0.008
z	-0.047	-0.008	3.918

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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