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	hartrees
Energy at 0K	-228.720481
Energy at 298.15K	-228.732617
HF Energy	-228.241974
Nuclear repulsion energy	191.366782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3670	3534	1.95
2	A	3631	3497	0.34
3	A	3534	3404	0.77
4	A	3507	3378	0.83
5	A	3130	3015	52.06
6	A	3116	3001	22.99
7	A	3113	2998	45.02
8	A	3039	2926	50.77
9	A	3015	2904	30.53
10	A	2942	2834	90.58
11	A	1709	1646	22.76
12	A	1706	1643	60.10
13	A	1543	1486	6.63
14	A	1534	1477	6.32
15	A	1508	1452	2.25
16	A	1450	1396	13.15
17	A	1427	1374	0.48
18	A	1410	1358	19.92
19	A	1383	1332	2.99
20	A	1364	1314	3.99
21	A	1270	1223	1.09
22	A	1221	1176	3.98
23	A	1169	1126	2.81
24	A	1097	1057	22.86
25	A	1049	1010	6.53
26	A	1022	984	1.92
27	A	960	924	2.09
28	A	889	856	4.11
29	A	834	803	50.04
30	A	738	711	175.41
31	A	617	594	301.84
32	A	484	467	9.54
33	A	464	447	27.06
34	A	363	350	0.37
35	A	313	302	77.95
36	A	248	239	7.53
37	A	218	210	10.10
38	A	183	176	57.50
39	A	104	101	16.49

Atom	x (Å)	y (Å)	z (Å)
N1	0.504	1.417	-0.189
H2	-0.284	1.990	0.123
H3	1.392	1.901	-0.036
N4	-2.086	-0.120	0.035
H5	-2.281	0.720	-0.510
H6	-2.331	-0.023	1.021
C7	-0.752	-0.738	-0.231
H8	-0.768	-1.768	0.174
H9	-0.628	-0.798	-1.327
C10	1.804	-0.696	-0.035
H11	1.798	-1.744	0.316
H12	1.917	-0.685	-1.134
H13	2.680	-0.190	0.414
C14	0.481	0.019	0.360
H15	0.387	0.010	1.474

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0232	1.0235	3.0199	2.8886	3.4022	2.4943	3.4481	2.7352	2.4859	3.4530	2.7032	2.7719	1.5020	2.1812
H2	1.0232		1.6863	2.7767	2.4501	3.0086	2.7906	3.7894	3.1617	3.4065	4.2804	3.6854	3.6916	2.1281	2.4895
H3	1.0235	1.6863		4.0237	3.8876	4.3226	3.4060	4.2626	3.6102	2.6297	3.6848	2.8580	2.4971	2.1282	2.6203
N4	3.0199	2.7767	4.0237		1.0204	1.0213	1.4934	2.1142	2.1068	3.9333	4.2193	4.2080	4.7816	2.5916	2.8645
H5	2.8886	2.4501	3.8876	1.0204		1.7030	2.1307	2.9909	2.3884	4.3499	4.8369	4.4705	5.1279	2.9798	3.4001
H6	3.4022	3.0086	4.3226	1.0213	1.7030		2.1381	2.4909	3.0025	4.3210	4.5290	4.8094	5.0507	2.8895	2.7561
C7	2.4943	2.7906	3.4060	1.4934	2.1307	2.1381		1.1068	1.1045	2.5644	2.7960	2.8184	3.5350	1.5632	2.1826
H8	3.4481	3.7894	4.2626	2.1142	2.9909	2.4909	1.1068		1.7921	2.7943	2.5701	3.1768	3.7991	2.1879	2.4867
H9	2.7352	3.1617	3.6102	2.1068	2.3884	3.0025	1.1045	1.7921		2.7558	3.0789	2.5546	3.7871	2.1779	3.0865
C10	2.4859	3.4065	2.6297	3.9333	4.3499	4.3210	2.5644	2.7943	2.7558		1.1054	1.1048	1.1065	1.5549	2.1870
H11	3.4530	4.2804	3.6848	4.2193	4.8369	4.5290	2.7960	2.5701	3.0789	1.1054		1.7999	1.7893	2.2012	2.5315
H12	2.7032	3.6854	2.8580	4.2080	4.4705	4.8094	2.8184	3.1768	2.5546	1.1048	1.7999		1.7954	2.1883	3.1022
H13	2.7719	3.6916	2.4971	4.7816	5.1279	5.0507	3.5350	3.7991	3.7871	1.1065	1.7893	1.7954		2.2093	2.5338
C14	1.5020	2.1281	2.1282	2.5916	2.9798	2.8895	1.5632	2.1879	2.1779	1.5549	2.2012	2.1883	2.2093		1.1178
H15	2.1812	2.4895	2.6203	2.8645	3.4001	2.7561	2.1826	2.4867	3.0865	2.1870	2.5315	3.1022	2.5338	1.1178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.911	N1	C14	C10	108.812
N1	C14	H15	111.894	H2	N1	H3	110.958
H2	N1	C14	113.505	H3	N1	C14	113.496
N4	C7	H8	107.875	N4	C7	H9	107.439
N4	C7	C14	115.940	H5	N4	H6	113.048
H5	N4	C7	114.594	H6	N4	C7	115.191
C7	C14	C10	110.659	C7	C14	H15	107.845
H8	C7	H9	108.283	H8	C7	C14	108.856
H9	C7	C14	108.221	C10	C14	H15	108.726
H11	C10	H12	109.039	H11	C10	H13	107.984
H11	C10	C14	110.526	H12	C10	H13	108.569
H12	C10	C14	109.558	H13	C10	C14	111.108

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

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

using model chemistry: MP2/LANL2DZ

States and conformations

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