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	hartrees
Energy at 0K	-39.510850
Energy at 298.15K	-39.520355
HF Energy	-39.510850
Nuclear repulsion energy	80.275215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3731	3731	0.19
2	A	3583	3583	0.93
3	A	3108	3108	63.15
4	A	1673	1673	56.57
5	A	1309	1309	14.69
6	A	913	913	6.90
7	A	637	637	137.91
8	A	519	519	29.43
9	A	293	293	21.70
10	E	3732	3732	0.50
10	E	3732	3732	0.50
11	E	3587	3587	0.30
11	E	3587	3587	0.29
12	E	1676	1676	52.88
12	E	1676	1676	52.96
13	E	1413	1413	34.29
13	E	1413	1413	34.24
14	E	1237	1237	103.67
14	E	1237	1237	103.76
15	E	1035	1035	24.50
15	E	1035	1035	24.46
16	E	619	619	360.18
16	E	619	619	359.94
17	E	425	425	107.68
17	E	425	425	107.92
18	E	203	203	55.97
18	E	203	203	55.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.374
H2	0.000	0.000	1.474
N3	0.000	1.407	-0.065
N4	1.219	-0.704	-0.065
N5	-1.219	-0.704	-0.065
H6	0.794	1.958	0.255
H7	1.299	-1.667	0.255
H8	-2.093	-0.291	0.255
H9	-0.252	1.562	-1.040
H10	1.479	-0.562	-1.040
H11	-1.227	-1.000	-1.040

	C1	H2	N3	N4	N5	H6	H7	H8	H9	H10	H11
C1		1.1001	1.4741	1.4741	1.4741	2.1161	2.1161	2.1161	2.1218	2.1218	2.1218
H2	1.1001		2.0852	2.0852	2.0852	2.4391	2.4391	2.4391	2.9702	2.9702	2.9702
N3	1.4741	2.0852		2.4376	2.4376	1.0177	3.3522	2.7142	1.0188	2.6493	2.8722
N4	1.4741	2.0852	2.4376		2.4376	2.7142	1.0177	3.3522	2.8722	1.0188	2.6493
N5	1.4741	2.0852	2.4376	2.4376		3.3522	2.7142	1.0177	2.6493	2.8722	1.0188
H6	2.1161	2.4391	1.0177	2.7142	3.3522		3.6594	3.6594	1.7110	2.9151	3.8088
H7	2.1161	2.4391	3.3522	1.0177	2.7142	3.6594		3.6594	3.8088	1.7110	2.9151
H8	2.1161	2.4391	2.7142	3.3522	1.0177	3.6594	3.6594		2.9151	3.8088	1.7110
H9	2.1218	2.9702	1.0188	2.8722	2.6493	1.7110	3.8088	2.9151		2.7411	2.7411
H10	2.1218	2.9702	2.6493	1.0188	2.8722	2.9151	1.7110	3.8088	2.7411		2.7411
H11	2.1218	2.9702	2.8722	2.6493	1.0188	3.8088	2.9151	1.7110	2.7411	2.7411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	H6	115.023	C1	N3	H9	115.454
C1	N4	H7	115.023	C1	N4	H10	115.454
C1	N5	H8	115.023	C1	N5	H11	115.454
H2	C1	N3	107.306	H2	C1	N4	107.306
H2	C1	N5	107.306	N3	C1	N4	111.547
N3	C1	N5	111.547	N4	C1	N5	111.547
H6	N3	H9	114.313	H7	N4	H10	114.313
H8	N5	H11	114.313

All results from a given calculation for CH₇N₃ (triaminomethane)

using model chemistry: wB97X-D/CEP-31G

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	-0.351
2	H	0.191
3	N	-0.464
4	N	-0.464
5	N	-0.464
6	H	0.270
7	H	0.270
8	H	0.270
9	H	0.248
10	H	0.248
11	H	0.248

	x	y	z
x	4.758	-0.001	-0.000
y	-0.001	4.756	0.001
z	-0.000	0.001	4.486

<r²>	72.346
(<r²>)^1/2	8.506

All results from a given calculation for CH7N3 (triaminomethane)

using model chemistry: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for CH₇N₃ (triaminomethane)