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	hartrees
Energy at 0K	-297.581009
Energy at 298.15K
HF Energy	-297.581009
Nuclear repulsion energy	230.342392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3696	3533	83.99
2	A'	3181	3041	1.17
3	A'	3071	2936	9.92
4	A'	1624	1552	53.31
5	A'	1515	1448	0.26
6	A'	1440	1377	30.93
7	A'	1436	1372	2.92
8	A'	1395	1334	3.20
9	A'	1305	1248	16.62
10	A'	1135	1085	7.59
11	A'	1106	1057	2.47
12	A'	1089	1041	29.98
13	A'	1034	989	0.67
14	A'	1007	963	1.09
15	A'	696	666	2.88
16	A'	346	331	4.17
17	A"	3135	2997	6.56
18	A"	1487	1421	9.16
19	A"	1076	1028	1.96
20	A"	753	720	4.78
21	A"	715	684	12.54
22	A"	595	569	69.14
23	A"	272	260	0.04
24	A"	56i	54i	0.57

Atom	x (Å)	y (Å)	z (Å)
N1	-1.136	-0.058	0.000
C2	0.000	0.594	0.000
C3	0.180	2.065	0.000
H4	0.726	2.394	0.884
H5	0.726	2.394	-0.884
H6	-0.800	2.534	0.000
N7	0.980	-0.318	0.000
N8	0.449	-1.548	0.000
N9	-0.823	-1.372	0.000
H10	1.978	-0.203	0.000

	N1	C2	C3	H4	H5	H6	N7	N8	N9	H10
N1		1.3100	2.4980	3.2030	3.2030	2.6138	2.1327	2.1753	1.3513	3.1174
C2	1.3100		1.4821	2.1323	2.1323	2.0986	1.3391	2.1882	2.1314	2.1322
C3	2.4980	1.4821		1.0896	1.0896	1.0863	2.5141	3.6228	3.5806	2.8941
H4	3.2030	2.1323	1.0896		1.7680	1.7689	2.8635	4.0487	4.1666	3.0150
H5	3.2030	2.1323	1.0896	1.7680		1.7689	2.8635	4.0487	4.1666	3.0150
H6	2.6138	2.0986	1.0863	1.7689	1.7689		3.3623	4.2685	3.9065	3.8995
N7	2.1327	1.3391	2.5141	2.8635	2.8635	3.3623		1.3397	2.0886	1.0039
N8	2.1753	2.1882	3.6228	4.0487	4.0487	4.2685	1.3397		1.2833	2.0363
N9	1.3513	2.1314	3.5806	4.1666	4.1666	3.9065	2.0886	1.2833		3.0347
H10	3.1174	2.1322	2.8941	3.0150	3.0150	3.8995	1.0039	2.0363	3.0347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	126.813	N1	C2	N7	107.229
N1	N9	N8	111.282	C2	N1	N9	106.414
C2	C3	H4	111.102	C2	C3	H5	111.102
C2	C3	H6	108.606	C2	N7	N8	109.544
C2	N7	H10	130.478	C3	C2	N7	125.958
H4	C3	H5	108.437	H4	C3	H6	108.769
H5	C3	H6	108.769	N7	N8	N9	105.532
N8	N7	H10	119.979

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

using model chemistry: wB97X-D/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	N	-0.152
2	C	0.080
3	C	-0.229
4	H	0.099
5	H	0.099
6	H	0.116
7	N	-0.014
8	N	-0.090
9	N	-0.080
10	H	0.172

	x	y	z	Total
	4.185	4.015	0.000	5.800
CHELPG
AIM
ESP

	x	y	z
x	7.296	0.233	0.000
y	0.233	8.690	0.000
z	0.000	0.000	4.588

<r²>	127.329
(<r²>)^1/2	11.284

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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