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	hartrees
Energy at 0K	-297.553762
Energy at 298.15K	-297.561231
Nuclear repulsion energy	232.681170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	3156	0.56
2	A	3187	3050	2.35
3	A	3164	3029	5.48
4	A	3086	2953	19.13
5	A	1556	1489	31.60
6	A	1524	1458	13.44
7	A	1485	1421	10.65
8	A	1472	1409	1.13
9	A	1452	1390	4.11
10	A	1364	1305	5.04
11	A	1283	1228	3.54
12	A	1216	1164	15.08
13	A	1151	1101	4.57
14	A	1141	1092	31.53
15	A	1079	1033	8.03
16	A	1059	1014	1.69
17	A	1004	961	7.16
18	A	874	837	13.64
19	A	749	717	1.03
20	A	706	675	8.35
21	A	679	649	7.26
22	A	350	335	1.53
23	A	230	221	0.05
24	A	32	31	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.279	1.062	-0.003
N2	-0.564	0.027	-0.012
N3	0.164	-1.090	-0.005
N4	1.392	-0.730	0.005
N5	1.504	0.609	0.006
H6	-0.023	2.092	-0.007
C7	-2.004	-0.015	0.008
H8	-2.391	0.940	-0.328
H9	-2.341	-0.799	-0.662
H10	-2.365	-0.221	1.012

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3350	2.1556	2.1098	1.3059	1.0738	2.5247	2.6931	3.2805	3.1089
N2	1.3350		1.3335	2.0975	2.1484	2.1351	1.4408	2.0672	2.0643	2.0863
N3	2.1556	1.3335		1.2799	2.1644	3.1883	2.4197	3.2799	2.6058	2.8603
N4	2.1098	2.0975	1.2799		1.3442	3.1577	3.4704	4.1492	3.7925	3.9222
N5	1.3059	2.1484	2.1644	1.3442		2.1290	3.5632	3.9237	4.1486	4.0824
H6	1.0738	2.1351	3.1883	3.1577	2.1290		2.8926	2.6531	3.7629	3.4458
C7	2.5247	1.4408	2.4197	3.4704	3.5632	2.8926		1.0846	1.0843	1.0866
H8	2.6931	2.0672	3.2799	4.1492	3.9237	2.6531	1.0846		1.7717	1.7735
H9	3.2805	2.0643	2.6058	3.7925	4.1486	3.7629	1.0843	1.7717		1.7710
H10	3.1089	2.0863	2.8603	3.9222	4.0824	3.4458	1.0866	1.7735	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.756	C1	N2	C7	130.841
C1	N5	N4	105.512	N2	C1	N5	108.874
N2	C1	H6	124.478	N2	N3	N4	106.739
N2	C7	H8	109.069	N2	C7	H9	108.852
N2	C7	H10	110.487	N3	N2	C7	121.377
N3	N4	N5	111.119	N5	C1	H6	126.648
H8	C7	H9	109.541	H8	C7	H10	109.539
H9	C7	H10	109.335

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

using model chemistry: B1B95/cc-pVTZ

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	-0.058
2	N	0.067
3	N	-0.098
4	N	-0.076
5	N	-0.159
6	H	0.153
7	C	-0.230
8	H	0.122
9	H	0.144
10	H	0.137

	x	y	z	Total
	-5.311	2.419	-0.017	5.837
CHELPG
AIM
ESP

	x	y	z
x	8.633	0.003	-0.026
y	0.003	7.361	-0.004
z	-0.026	-0.004	4.545

<r²>	123.927
(<r²>)^1/2	11.132

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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