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	hartrees
Energy at 0K	-229.885505
Energy at 298.15K	-229.898003
Nuclear repulsion energy	194.705223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3570	3450	0.56
2	A	3553	3433	1.07
3	A	3484	3367	7.02
4	A	3482	3365	1.15
5	A	3101	2996	43.97
6	A	3084	2980	42.69
7	A	3072	2968	28.79
8	A	3030	2928	53.42
9	A	3024	2922	21.27
10	A	2899	2802	94.47
11	A	1715	1658	14.22
12	A	1705	1647	61.98
13	A	1520	1469	4.59
14	A	1509	1458	6.35
15	A	1488	1437	1.08
16	A	1424	1376	6.14
17	A	1418	1370	8.17
18	A	1411	1363	2.06
19	A	1384	1337	11.53
20	A	1354	1308	8.24
21	A	1275	1232	1.14
22	A	1218	1177	4.53
23	A	1165	1126	3.77
24	A	1103	1066	12.04
25	A	1059	1024	12.27
26	A	1021	986	1.15
27	A	955	923	14.22
28	A	913	883	77.99
29	A	886	856	109.19
30	A	844	816	104.48
31	A	791	765	80.18
32	A	492	476	2.48
33	A	472	456	22.15
34	A	370	357	54.57
35	A	367	355	2.68
36	A	258	249	5.83
37	A	240	232	28.50
38	A	218	210	33.36
39	A	120	116	6.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.483	1.390	-0.218
H2	-0.288	1.925	0.169
H3	1.331	1.874	0.060
N4	-2.059	-0.132	0.024
H5	-2.148	0.740	-0.486
H6	-2.209	0.065	1.009
C7	-0.745	-0.733	-0.205
H8	-0.754	-1.740	0.226
H9	-0.621	-0.848	-1.287
C10	1.773	-0.678	-0.034
H11	1.778	-1.712	0.323
H12	1.898	-0.686	-1.121
H13	2.643	-0.177	0.400
C14	0.474	0.031	0.343
H15	0.394	0.039	1.447

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0155	1.0157	2.9728	2.7233	3.2416	2.4518	3.3944	2.7137	2.4441	3.4041	2.6692	2.7392	1.4707	2.1465
H2	1.0155		1.6236	2.7186	2.3010	2.8028	2.7223	3.6951	3.1491	3.3263	4.1852	3.6413	3.6141	2.0493	2.3780
H3	1.0157	1.6236		3.9398	3.7000	4.0876	3.3429	4.1758	3.6098	2.5921	3.6233	2.8755	2.4583	2.0529	2.4847
N4	2.9728	2.7186	3.9398		1.0142	1.0157	1.4630	2.0813	2.0728	3.8711	4.1601	4.1564	4.7179	2.5587	2.8413
H5	2.7233	2.3010	3.7000	1.0142		1.6416	2.0534	2.9331	2.3435	4.1938	4.6986	4.3366	4.9582	2.8404	3.2697
H6	3.2416	2.8028	4.0876	1.0157	1.6416		2.0621	2.4474	2.9363	4.1826	4.4182	4.6867	4.8965	2.7646	2.6395
C7	2.4518	2.7223	3.3429	1.4630	2.0534	2.0621		1.0959	1.0947	2.5238	2.7569	2.7974	3.4864	1.5391	2.1496
H8	3.3944	3.6951	4.1758	2.0813	2.9331	2.4474	1.0959		1.7610	2.7526	2.5331	3.1551	3.7436	2.1579	2.4440
H9	2.7137	3.1491	3.6098	2.0728	2.3435	2.9363	1.0947	1.7610		2.7067	3.0149	2.5296	3.7351	2.1511	3.0476
C10	2.4441	3.3263	2.5921	3.8711	4.1938	4.1826	2.5238	2.7526	2.7067		1.0935	1.0936	1.0948	1.5269	2.1473
H11	3.4041	4.1852	3.6233	4.1601	4.6986	4.4182	2.7569	2.5331	3.0149	1.0935		1.7748	1.7643	2.1761	2.4990
H12	2.6692	3.6413	2.8755	4.1564	4.3366	4.6867	2.7974	3.1551	2.5296	1.0936	1.7748		1.7685	2.1644	3.0631
H13	2.7392	3.6141	2.4583	4.7179	4.9582	4.8965	3.4864	3.7436	3.7351	1.0948	1.7643	1.7685		2.1799	2.4909
C14	1.4707	2.0493	2.0529	2.5587	2.8404	2.7646	1.5391	2.1579	2.1511	1.5269	2.1761	2.1644	2.1799		1.1067
H15	2.1465	2.3780	2.4847	2.8413	3.2697	2.6395	2.1496	2.4440	3.0476	2.1473	2.4990	3.0631	2.4909	1.1067

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.072	N1	C14	C10	109.228
N1	C14	H15	112.002	H2	N1	H3	106.139
H2	N1	C14	109.669	H3	N1	C14	109.956
N4	C7	H8	107.990	N4	C7	H9	107.401
N4	C7	C14	116.903	H5	N4	H6	107.944
H5	N4	C7	110.668	H6	N4	C7	111.319
C7	C14	C10	110.805	C7	C14	H15	107.547
H8	C7	H9	107.005	H8	C7	C14	108.793
H9	C7	C14	108.335	C10	C14	H15	108.185
H11	C10	H12	108.490	H11	C10	H13	107.462
H11	C10	C14	111.215	H12	C10	H13	107.829
H12	C10	C14	110.276	H13	C10	C14	111.436

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

using model chemistry: B3LYP/6-311G*

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	ESP
1	N	-0.745	-0.936
2	H	0.294	0.302
3	H	0.314	0.368
4	N	-0.731	-1.007
5	H	0.309	0.387
6	H	0.299	0.354
7	C	-0.231	0.361
8	H	0.200	-0.012
9	H	0.207	0.004
10	C	-0.616	-0.476
11	H	0.205	0.085
12	H	0.214	0.125
13	H	0.200	0.135
14	C	-0.080	0.355
15	H	0.161	-0.044

	x	y	z	Total
	0.965	1.172	1.759	2.323
CHELPG
AIM
ESP	0.961	1.162	1.721	2.288

	x	y	z
x	8.296	-0.225	-0.086
y	-0.225	7.656	-0.008
z	-0.086	-0.008	6.751

<r²>	144.737
(<r²>)^1/2	12.031

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

using model chemistry: B3LYP/6-311G*

States and conformations

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