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	hartrees
Energy at 0K	-297.539927
Energy at 298.15K	-297.547368
Nuclear repulsion energy	231.443625

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3310	3172	1.09
2	A'	3197	3064	3.27
3	A'	3090	2962	19.71
4	A'	1558	1493	31.72
5	A'	1511	1448	14.23
6	A'	1461	1400	2.63
7	A'	1440	1380	3.16
8	A'	1360	1304	5.68
9	A'	1287	1233	5.01
10	A'	1218	1167	13.61
11	A'	1142	1094	31.42
12	A'	1087	1042	8.14
13	A'	1062	1018	1.29
14	A'	1006	965	5.61
15	A'	708	679	7.85
16	A'	355	341	1.41
17	A"	3181	3048	3.85
18	A"	1461	1400	11.11
19	A"	1144	1096	0.01
20	A"	859	823	14.47
21	A"	745	714	0.89
22	A"	674	646	7.60
23	A"	227	218	0.02
24	A"	20	19	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.079	-0.229	0.000
N2	0.000	0.568	0.000
N3	1.088	-0.213	0.000
N4	0.667	-1.433	0.000
N5	-0.681	-1.483	0.000
H6	-2.103	0.123	0.000
C7	0.110	2.010	0.000
H8	-0.897	2.437	0.000
H9	0.648	2.339	0.894
H10	0.648	2.339	-0.894

	C1	N2	N3	N4	N5	H6	C7	H8	H9	H10
C1		1.3416	2.1675	2.1211	1.3158	1.0823	2.5346	2.6718	3.2215	3.2215
N2	1.3416		1.3393	2.1087	2.1606	2.1494	1.4458	2.0727	2.0871	2.0871
N3	2.1675	1.3393		1.2900	2.1770	3.2085	2.4285	3.3106	2.7396	2.7396
N4	2.1211	2.1087	1.2900		1.3486	3.1769	3.4869	4.1733	3.8761	3.8761
N5	1.3158	2.1606	2.1770	1.3486		2.1452	3.5805	3.9254	4.1438	4.1438
H6	1.0823	2.1494	3.2085	3.1769	2.1452		2.9076	2.6093	3.6440	3.6440
C7	2.5346	1.4458	2.4285	3.4869	3.5805	2.9076		1.0930	1.0942	1.0942
H8	2.6718	2.0727	3.3106	4.1733	3.9254	2.6093	1.0930		1.7874	1.7874
H9	3.2215	2.0871	2.7396	3.8761	4.1438	3.6440	1.0942	1.7874		1.7871
H10	3.2215	2.0871	2.7396	3.8761	4.1438	3.6440	1.0942	1.7874	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	107.895	C1	N2	C7	130.778
C1	N5	N4	105.514	N2	C1	N5	108.784
N2	C1	H6	124.595	N2	N3	N4	106.631
N2	C7	H8	108.660	N2	C7	H9	109.731
N2	C7	H10	109.731	N3	N2	C7	121.327
N3	N4	N5	111.176	N5	C1	H6	126.622
H8	C7	H9	109.606	H8	C7	H10	109.606
H9	C7	H10	109.491

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

using model chemistry: mPW1PW91/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	C	0.698
2	N	-0.217
3	N	-0.156
4	N	-0.320
5	N	-0.296
6	H	-0.229
7	C	0.896
8	H	-0.220
9	H	-0.078
10	H	-0.078

	x	y	z	Total
	-2.278	5.577	0.000	6.025
CHELPG
AIM
ESP

	x	y	z
x	8.049	0.118	0.000
y	0.118	9.410	0.000
z	0.000	0.000	5.317

<r²>	125.256
(<r²>)^1/2	11.192

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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