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	hartrees
Energy at 0K	-295.847606
Energy at 298.15K	-295.855304
Nuclear repulsion energy	231.877893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3905	3556	119.22
2	A	3303	3008	4.10
3	A	3189	2904	14.64
4	A	1772	1614	63.95
5	A	1617	1472	8.74
6	A	1605	1461	14.35
7	A	1550	1411	26.88
8	A	1524	1388	5.90
9	A	1444	1315	13.21
10	A	1232	1122	20.63
11	A	1203	1095	3.79
12	A	1180	1074	25.10
13	A	1119	1019	1.58
14	A	1073	977	2.79
15	A	730	665	4.98
16	A	364	331	4.41
17	A	3254	2963	13.15
18	A	1582	1440	7.93
19	A	1158	1054	1.32
20	A	810	737	3.80
21	A	766	697	7.85
22	A	599	545	92.91
23	A	300	273	0.00
24	A	83	75	0.89

Atom	x (Å)	y (Å)	z (Å)
N1	-1.126	-0.057	0.000
C2	0.000	0.585	0.000
C3	0.186	2.065	0.000
H4	0.736	2.385	0.885
H5	0.736	2.385	-0.885
H6	-0.791	2.538	0.000
N7	0.977	-0.326	0.000
N8	0.425	-1.537	0.000
N9	-0.814	-1.364	0.000
H10	1.966	-0.219	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.2965	2.4951	3.1956	3.1956	2.6164	2.1201	2.1435	1.3438	3.0962
C2	1.2965		1.4913	2.1357	2.1357	2.1064	1.3364	2.1642	2.1127	2.1243
C3	2.4951	1.4913		1.0896	1.0896	1.0852	2.5190	3.6096	3.5721	2.8961
H4	3.1956	2.1357	1.0896		1.7693	1.7712	2.8621	4.0318	4.1520	3.0129
H5	3.1956	2.1357	1.0896	1.7693		1.7712	2.8621	4.0318	4.1520	3.0129
H6	2.6164	2.1064	1.0852	1.7712	1.7712		3.3658	4.2519	3.9020	3.8990
N7	2.1201	1.3364	2.5190	2.8621	2.8621	3.3658		1.3299	2.0697	0.9948
N8	2.1435	2.1642	3.6096	4.0318	4.0318	4.2519	1.3299		1.2509	2.0270
N9	1.3438	2.1127	3.5721	4.1520	4.1520	3.9020	2.0697	1.2509		3.0062
H10	3.0962	2.1243	2.8961	3.0129	3.0129	3.8990	0.9948	2.0270	3.0062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.877	N1	C2	N7	107.255
N1	N9	N8	111.353	C2	N1	N9	106.279
C2	C3	H4	110.731	C2	C3	H5	110.731
C2	C3	H6	108.652	C2	N7	N8	108.520
C2	N7	H10	130.795	C3	C2	N7	125.868
H4	C3	H5	108.573	H4	C3	H6	109.061
H5	C3	H6	109.061	N7	N8	N9	106.592
N8	N7	H10	120.685

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)

using model chemistry: HF/aug-cc-pVDZ

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	N	-0.537
2	C	0.726
3	C	0.479
4	H	0.036
5	H	0.036
6	H	-0.027
7	N	-0.229
8	N	-0.182
9	N	-0.257
10	H	-0.045

	x	y	z	Total
	4.287	4.157	0.000	5.972
CHELPG
AIM
ESP

<r²>	126.816
(<r²>)^1/2	11.261

All results from a given calculation for C2H4N4 (1H-Tetrazole, 5-methyl-)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₄N₄ (1H-Tetrazole, 5-methyl-)