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	hartrees
Energy at 0K	-206.428097
Energy at 298.15K	-206.438134
HF Energy	-206.428097
Nuclear repulsion energy	138.269997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3598	2.13
2	A	3506	3506	2.54
3	A	3042	3042	25.91
4	A	1637	1637	53.00
5	A	1346	1346	1.91
6	A	921	921	12.77
7	A	843	843	11.01
8	A	560	560	10.54
9	A	305	305	54.72
10	E	3599	3599	1.41
10	E	3599	3599	1.41
11	E	3510	3510	0.74
11	E	3510	3510	0.74
12	E	1647	1647	31.37
12	E	1647	1647	31.38
13	E	1413	1413	21.52
13	E	1413	1413	21.52
14	E	1221	1221	54.68
14	E	1221	1221	54.69
15	E	1045	1045	42.60
15	E	1045	1045	42.61
16	E	868	868	207.51
16	E	868	868	207.48
17	E	443	443	38.75
17	E	443	443	38.75
18	E	252	252	20.61
18	E	252	252	20.62

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.367
H2	0.000	0.000	1.462
N3	0.000	1.388	-0.053
N4	1.202	-0.694	-0.053
N5	-1.202	-0.694	-0.053
H6	0.871	1.832	0.214
H7	1.151	-1.670	0.214
H8	-2.022	-0.162	0.214
H9	-0.074	1.450	-1.063
H10	1.293	-0.661	-1.063
H11	-1.219	-0.789	-1.063

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.0948	1.4503	1.4503	1.4503	2.0344	2.0344	2.0344	2.0381	2.0381	2.0381
H2	1.0948		2.0548	2.0548	2.0548	2.3815	2.3815	2.3815	2.9127	2.9127	2.9127
N3	1.4503	2.0548		2.4041	2.4041	1.0136	3.2788	2.5618	1.0146	2.6246	2.6918
N4	1.4503	2.0548	2.4041		2.4041	2.5618	1.0136	3.2788	2.6918	1.0146	2.6246
N5	1.4503	2.0548	2.4041	2.4041		3.2788	2.5618	1.0136	2.6246	2.6918	1.0146
H6	2.0344	2.3815	1.0136	2.5618	3.2788		3.5137	3.5137	1.6345	2.8327	3.5876
H7	2.0344	2.3815	3.2788	1.0136	2.5618	3.5137		3.5137	3.5876	1.6345	2.8327
H8	2.0344	2.3815	2.5618	3.2788	1.0136	3.5137	3.5137		2.8327	3.5876	1.6345
H9	2.0381	2.9127	1.0146	2.6918	2.6246	1.6345	3.5876	2.8327		2.5148	2.5148
H10	2.0381	2.9127	2.6246	1.0146	2.6918	2.8327	1.6345	3.5876	2.5148		2.5148
H11	2.0381	2.9127	2.6918	2.6246	1.0146	3.5876	2.8327	1.6345	2.5148	2.5148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	110.049	C1	N3	H9	110.303
C1	N4	H7	110.049	C1	N4	H10	110.303
C1	N5	H8	110.049	C1	N5	H11	110.303
H2	C1	N3	106.848	H2	C1	N4	106.848
H2	C1	N5	106.848	N3	C1	N4	111.962
N3	C1	N5	111.962	N4	C1	N5	111.962
H6	N3	H9	107.394	H7	N4	H10	107.394
H8	N5	H11	107.394

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	1.434
2	H	0.087
3	N	-0.875
4	N	-0.875
5	N	-0.875
6	H	0.196
7	H	0.196
8	H	0.196
9	H	0.172
10	H	0.172
11	H	0.172

	x	y	z
x	6.743	0.000	0.000
y	0.000	6.743	-0.000
z	0.000	-0.000	5.987

<r²>	82.022
(<r²>)^1/2	9.057

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)