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	hartrees
Energy at 0K	-297.495070
Energy at 298.15K	-297.502525
Nuclear repulsion energy	226.797800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3347	3217	0.22
2	A	3208	3084	2.53
3	A	3178	3054	14.05
4	A	3084	2965	19.11
5	A	1523	1464	15.40
6	A	1506	1447	20.88
7	A	1479	1422	7.63
8	A	1407	1353	2.52
9	A	1384	1330	22.39
10	A	1270	1220	11.77
11	A	1252	1204	6.73
12	A	1166	1121	7.61
13	A	1164	1119	0.64
14	A	1116	1072	12.42
15	A	1001	962	7.61
16	A	985	947	9.77
17	A	948	912	24.28
18	A	868	834	24.49
19	A	705	678	8.70
20	A	691	664	10.44
21	A	670	644	2.20
22	A	357	343	5.99
23	A	234	225	8.46
24	A	85	81	0.00

Atom	x (Å)	y (Å)	z (Å)
H1	2.336	-1.220	0.000
C2	1.442	-0.621	0.000
N3	0.192	-1.140	-0.000
N4	1.444	0.762	-0.000
N5	0.154	1.150	0.000
N6	-0.581	-0.017	-0.000
H7	-2.407	-0.557	-0.891
H8	-2.387	0.998	-0.003
H9	-2.407	-0.551	0.894
C10	-2.042	-0.038	0.000

	H1	C2	N3	N4	N5	N6	H7	H8	H9	C10
H1		1.0766	2.1461	2.1736	3.2218	3.1555	4.8716	5.2181	4.8729	4.5358
C2	1.0766		1.3541	1.3824	2.1895	2.1111	3.9514	4.1570	3.9522	3.5332
N3	2.1461	1.3541		2.2771	2.2902	1.3632	2.8084	3.3496	2.8105	2.4915
N4	2.1736	1.3824	2.2771		1.3473	2.1694	4.1668	3.8381	4.1659	3.5771
N5	3.2218	2.1895	2.2902	1.3473		1.3788	3.2037	2.5452	3.2018	2.4969
N6	3.1555	2.1111	1.3632	2.1694	1.3788		2.1023	2.0717	2.1025	1.4620
H7	4.8716	3.9514	2.8084	4.1668	3.2037	2.1023		1.7905	1.7847	1.0936
H8	5.2181	4.1570	3.3496	3.8381	2.5452	2.0717	1.7905		1.7904	1.0913
H9	4.8729	3.9522	2.8105	4.1659	3.2018	2.1025	1.7847	1.7904		1.0936
C10	4.5358	3.5332	2.4915	3.5771	2.4969	1.4620	1.0936	1.0913	1.0936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	N3	123.595	H1	C2	N4	123.768
C2	N3	N6	101.960	C2	N4	N5	106.662
N3	C2	N4	112.637	N3	N6	N5	113.284
N3	N6	C10	123.709	N4	N5	N6	105.457
N5	N6	C10	123.007	N6	C10	H7	109.862
N6	C10	H8	107.577	N6	C10	H9	109.873
H7	C10	H8	110.070	H7	C10	H9	109.375
H8	C10	H9	110.064

All results from a given calculation for C₂H₄N₄ (2H-Tetrazole, 2-methyl-)

using model chemistry: B3LYP/LANL2DZ

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	H	0.276
2	C	-0.224
3	N	-0.053
4	N	-0.113
5	N	-0.043
6	N	-0.059
7	H	0.246
8	H	0.251
9	H	0.246
10	C	-0.528

	x	y	z	Total
	-2.673	-1.712	0.000	3.174
CHELPG
AIM
ESP

	x	y	z
x	8.581	-0.114	-0.000
y	-0.114	6.757	0.000
z	-0.000	0.000	3.648

<r²>	128.816
(<r²>)^1/2	11.350

All results from a given calculation for C2H4N4 (2H-Tetrazole, 2-methyl-)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₂H₄N₄ (2H-Tetrazole, 2-methyl-)