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	hartrees
Energy at 0K	-229.799151
Energy at 298.15K	-229.811138
Nuclear repulsion energy	193.223039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3720	3575	3.77
2	A	3655	3514	0.97
3	A	3584	3445	0.96
4	A	3534	3396	1.75
5	A	3137	3015	60.12
6	A	3117	2996	52.11
7	A	3113	2993	28.50
8	A	3045	2927	63.65
9	A	3033	2915	25.70
10	A	2914	2801	114.76
11	A	1676	1611	63.43
12	A	1672	1607	32.46
13	A	1523	1464	7.08
14	A	1513	1454	9.51
15	A	1493	1435	3.31
16	A	1430	1374	19.95
17	A	1412	1357	0.87
18	A	1395	1341	21.37
19	A	1364	1311	2.54
20	A	1350	1298	4.25
21	A	1256	1207	1.91
22	A	1196	1149	3.77
23	A	1185	1139	8.09
24	A	1120	1077	39.82
25	A	1037	997	8.51
26	A	1016	976	1.19
27	A	954	917	2.39
28	A	877	843	4.32
29	A	836	804	22.13
30	A	650	625	196.18
31	A	509	489	57.13
32	A	470	451	38.22
33	A	381	366	181.74
34	A	365	351	3.94
35	A	317	304	137.42
36	A	254	244	14.75
37	A	217	209	5.51
38	A	195	188	120.51
39	A	121	117	2.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.503	1.405	-0.180
H2	-0.340	1.937	0.023
H3	1.350	1.928	0.030
N4	-2.054	-0.120	0.049
H5	-2.338	0.665	-0.524
H6	-2.347	-0.073	1.018
C7	-0.746	-0.722	-0.234
H8	-0.742	-1.753	0.149
H9	-0.626	-0.774	-1.324
C10	1.789	-0.691	-0.034
H11	1.790	-1.726	0.332
H12	1.904	-0.702	-1.126
H13	2.664	-0.183	0.395
C14	0.482	0.026	0.349
H15	0.387	0.006	1.456

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0174	1.0171	2.9856	2.9559	3.4268	2.4672	3.4102	2.7076	2.4626	3.4228	2.7012	2.7423	1.4767	2.1555
H2	1.0174		1.6893	2.6771	2.4309	3.0098	2.7019	3.7138	3.0405	3.3820	4.2477	3.6495	3.6954	2.1054	2.5118
H3	1.0171	1.6893		3.9719	3.9370	4.3182	3.3892	4.2356	3.6110	2.6564	3.6928	2.9264	2.5138	2.1149	2.5799
N4	2.9856	2.6771	3.9719		1.0123	1.0133	1.4670	2.0974	2.0860	3.8857	4.1748	4.1693	4.7310	2.5576	2.8197
H5	2.9559	2.4309	3.9370	1.0123		1.7095	2.1307	2.9743	2.3750	4.3711	4.8458	4.4972	5.1559	3.0203	3.4319
H6	3.4268	3.0098	4.3182	1.0133	1.7095		2.1332	2.4807	2.9895	4.3123	4.5070	4.8025	5.0511	2.9089	2.7697
C7	2.4672	2.7019	3.3892	1.4670	2.1307	2.1332		1.1000	1.0976	2.5433	2.7854	2.7965	3.5097	1.5520	2.1613
H8	3.4102	3.7138	4.2356	2.0974	2.9743	2.4807	1.1000		1.7722	2.7507	2.5380	3.1192	3.7585	2.1687	2.4652
H9	2.7076	3.0405	3.6110	2.0860	2.3750	2.9895	1.0976	1.7722		2.7387	3.0792	2.5388	3.7587	2.1603	3.0600
C10	2.4626	3.3820	2.6564	3.8857	4.3711	4.3123	2.5433	2.7507	2.7387		1.0981	1.0973	1.0992	1.5390	2.1622
H11	3.4228	4.2477	3.6928	4.1748	4.8458	4.5070	2.7854	2.5380	3.0792	1.0981		1.7848	1.7746	2.1859	2.4965
H12	2.7012	3.6495	2.9264	4.1693	4.4972	4.8025	2.7965	3.1192	2.5388	1.0973	1.7848		1.7774	2.1743	3.0777
H13	2.7423	3.6954	2.5138	4.7310	5.1559	5.0511	3.5097	3.7585	3.7587	1.0992	1.7746	1.7774		2.1926	2.5201
C14	1.4767	2.1054	2.1149	2.5576	3.0203	2.9089	1.5520	2.1687	2.1603	1.5390	2.1859	2.1743	2.1926		1.1116
H15	2.1555	2.5118	2.5799	2.8197	3.4319	2.7697	2.1613	2.4652	3.0600	2.1622	2.4965	3.0777	2.5201	1.1116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.070	N1	C14	C10	109.472
N1	C14	H15	112.003	H2	N1	H3	112.274
H2	N1	C14	113.894	H3	N1	C14	114.750
N4	C7	H8	108.747	N4	C7	H9	107.994
N4	C7	C14	115.784	H5	N4	H6	115.124
H5	N4	C7	117.324	H6	N4	C7	117.480
C7	C14	C10	110.732	C7	C14	H15	107.313
H8	C7	H9	107.500	H8	C7	C14	108.520
H9	C7	C14	108.007	C10	C14	H15	108.241
H11	C10	H12	108.775	H11	C10	H13	107.736
H11	C10	C14	110.870	H12	C10	H13	108.038
H12	C10	C14	109.994	H13	C10	C14	111.332

All results from a given calculation for C₃H₁₀N₂ (1,2-Diaminopropane)

using model chemistry: B3LYP/LANL2DZ

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.609
2	H	0.249
3	H	0.261
4	N	-0.605
5	H	0.274
6	H	0.262
7	C	-0.322
8	H	0.177
9	H	0.201
10	C	-0.653
11	H	0.191
12	H	0.213
13	H	0.190
14	C	0.019
15	H	0.154

	x	y	z	Total
	0.488	1.075	1.601	1.989
CHELPG
AIM
ESP

	x	y	z
x	7.571	-0.241	-0.076
y	-0.241	6.795	-0.263
z	-0.076	-0.263	5.919

<r²>	146.535
(<r²>)^1/2	12.105

All results from a given calculation for C3H10N2 (1,2-Diaminopropane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₃H₁₀N₂ (1,2-Diaminopropane)