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	hartrees
Energy at 0K	-229.111922
Energy at 298.15K	-229.124546
HF Energy	-228.327734
Nuclear repulsion energy	194.863138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3603	3432	0.17
2	A	3591	3420	0.12
3	A	3501	3335	1.42
4	A	3499	3332	0.77
5	A	3185	3034	20.69
6	A	3170	3020	25.75
7	A	3142	2993	26.81
8	A	3078	2932	42.70
9	A	3074	2928	13.82
10	A	2972	2831	76.32
11	A	1654	1576	0.43
12	A	1642	1564	46.61
13	A	1499	1428	2.27
14	A	1488	1417	5.76
15	A	1473	1403	0.35
16	A	1430	1362	0.43
17	A	1410	1343	13.99
18	A	1397	1331	4.62
19	A	1386	1320	8.31
20	A	1341	1277	10.98
21	A	1275	1214	1.61
22	A	1221	1163	3.63
23	A	1189	1132	6.86
24	A	1144	1090	6.61
25	A	1061	1011	14.63
26	A	1052	1002	2.39
27	A	982	935	17.72
28	A	955	910	131.91
29	A	914	870	70.53
30	A	873	831	36.54
31	A	825	786	30.57
32	A	498	474	2.17
33	A	476	454	20.64
34	A	375	358	43.85
35	A	369	351	1.28
36	A	261	249	5.95
37	A	255	243	18.79
38	A	231	220	32.23
39	A	119	113	6.59

Atom	x (Å)	y (Å)	z (Å)
N1	0.465	1.382	-0.231
H2	-0.300	1.913	0.195
H3	1.310	1.868	0.085
N4	-2.055	-0.135	0.019
H5	-2.077	0.768	-0.461
H6	-2.154	0.083	1.015
C7	-0.740	-0.742	-0.204
H8	-0.746	-1.756	0.236
H9	-0.603	-0.857	-1.295
C10	1.772	-0.665	-0.034
H11	1.783	-1.710	0.319
H12	1.890	-0.658	-1.131
H13	2.642	-0.149	0.408
C14	0.468	0.029	0.347
H15	0.384	0.035	1.459

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0237	1.0242	2.9525	2.6251	3.1782	2.4421	3.3957	2.6996	2.4369	3.4058	2.6465	2.7373	1.4712	2.1630
H2	1.0237		1.6138	2.7031	2.2131	2.7312	2.7202	3.6956	3.1596	3.3152	4.1806	3.6282	3.5990	2.0397	2.3650
H3	1.0242	1.6138		3.9167	3.6021	4.0062	3.3311	4.1690	3.6042	2.5778	3.6168	2.8633	2.4393	2.0396	2.4714
N4	2.9525	2.7031	3.9167		1.0230	1.0246	1.4654	2.0945	2.0865	3.8643	4.1596	4.1424	4.7136	2.5492	2.8375
H5	2.6251	2.2131	3.6021	1.0230		1.6289	2.0328	2.9370	2.3466	4.1293	4.6527	4.2684	4.8852	2.7698	3.2059
H6	3.1782	2.7312	4.0062	1.0246	1.6289		2.0413	2.4433	2.9364	4.1323	4.3819	4.6377	4.8402	2.7060	2.5769
C7	2.4421	2.7202	3.3311	1.4654	2.0328	2.0413		1.1056	1.1049	2.5192	2.7527	2.7896	3.4880	1.5349	2.1523
H8	3.3957	3.6956	4.1690	2.0945	2.9370	2.4433	1.1056		1.7810	2.7575	2.5309	3.1655	3.7537	2.1610	2.4446
H9	2.6996	3.1596	3.6042	2.0865	2.3466	2.9364	1.1049	1.7810		2.6966	3.0047	2.5069	3.7331	2.1510	3.0583
C10	2.4369	3.3152	2.5778	3.8643	4.1293	4.1323	2.5192	2.7575	2.6966		1.1028	1.1031	1.1038	1.5261	2.1555
H11	3.4058	4.1806	3.6168	4.1596	4.6527	4.3819	2.7527	2.5309	3.0047	1.1028		1.7939	1.7837	2.1807	2.5102
H12	2.6465	3.6282	2.8633	4.1424	4.2684	4.6377	2.7896	3.1655	2.5069	1.1031	1.7939		1.7870	2.1630	3.0750
H13	2.7373	3.5990	2.4393	4.7136	4.8852	4.8402	3.4880	3.7537	3.7331	1.1038	1.7837	1.7870		2.1829	2.4978
C14	1.4712	2.0397	2.0396	2.5492	2.7698	2.7060	1.5349	2.1610	2.1510	1.5261	2.1807	2.1630	2.1829		1.1156
H15	2.1630	2.3650	2.4714	2.8375	3.2059	2.5769	2.1523	2.4446	3.0583	2.1555	2.5102	3.0750	2.4978	1.1156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.641	N1	C14	C10	108.770
N1	C14	H15	112.754	H2	N1	H3	104.001
H2	N1	C14	108.337	H3	N1	C14	108.306
N4	C7	H8	108.297	N4	C7	H9	107.717
N4	C7	C14	116.334	H5	N4	H6	105.408
H5	N4	C7	108.235	H6	N4	C7	108.840
C7	C14	C10	110.776	C7	C14	H15	107.543
H8	C7	H9	107.358	H8	C7	C14	108.764
H9	C7	C14	108.034	C10	C14	H15	108.367
H11	C10	H12	108.825	H11	C10	H13	107.869
H11	C10	C14	111.073	H12	C10	H13	108.133
H12	C10	C14	109.663	H13	C10	C14	111.190

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

using model chemistry: MP2/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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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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All results from a given calculation for C3H10N2 (1,2-Diaminopropane)

using model chemistry: MP2/cc-pVDZ

States and conformations

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