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	hartrees
Energy at 0K	-229.805462
Energy at 298.15K
Nuclear repulsion energy	193.310282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3456	3445	0.11
2	A	3441	3430	0.42
3	A	3372	3362	6.65
4	A	3370	3360	0.59
5	A	3019	3010	34.84
6	A	3005	2996	35.64
7	A	2985	2976	26.54
8	A	2954	2945	39.62
9	A	2944	2936	29.05
10	A	2821	2812	82.96
11	A	1615	1610	5.42
12	A	1608	1603	42.71
13	A	1467	1463	3.31
14	A	1457	1453	4.77
15	A	1440	1436	0.58
16	A	1373	1369	8.74
17	A	1361	1357	0.31
18	A	1356	1352	2.74
19	A	1330	1326	10.99
20	A	1309	1305	9.07
21	A	1231	1227	0.98
22	A	1170	1167	2.90
23	A	1115	1112	2.10
24	A	1045	1042	11.63
25	A	1020	1017	7.97
26	A	979	976	1.50
27	A	915	912	14.76
28	A	876	873	42.97
29	A	850	848	93.92
30	A	800	798	109.75
31	A	755	753	65.31
32	A	474	473	0.47
33	A	458	457	18.40
34	A	355	354	2.45
35	A	335	334	41.08
36	A	250	250	7.25
37	A	228	227	28.93
38	A	209	208	14.88
39	A	114	113	3.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.508	1.402	-0.222
H2	-0.275	1.944	0.148
H3	1.352	1.886	0.091
N4	-2.082	-0.133	0.033
H5	-2.173	0.762	-0.449
H6	-2.218	0.043	1.030
C7	-0.754	-0.725	-0.222
H8	-0.755	-1.744	0.191
H9	-0.637	-0.813	-1.311
C10	1.779	-0.697	-0.027
H11	1.768	-1.732	0.338
H12	1.913	-0.712	-1.117
H13	2.651	-0.197	0.414
C14	0.476	0.029	0.341
H15	0.383	0.033	1.446

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0220	1.0219	3.0211	2.7658	3.2934	2.4729	3.4149	2.7213	2.4617	3.4236	2.6914	2.7492	1.4841	2.1617
H2	1.0220		1.6296	2.7548	2.3140	2.8576	2.7365	3.7192	3.1406	3.3507	4.2098	3.6666	3.6365	2.0663	2.4024
H3	1.0219	1.6296		3.9835	3.7391	4.1260	3.3685	4.1979	3.6342	2.6205	3.6494	2.9190	2.4764	2.0679	2.4918
N4	3.0211	2.7548	3.9835		1.0206	1.0220	1.4761	2.0931	2.0868	3.9021	4.1798	4.1968	4.7490	2.5816	2.8460
H5	2.7658	2.3140	3.7391	1.0206		1.6453	2.0683	2.9499	2.3633	4.2340	4.7301	4.3950	4.9944	2.8603	3.2646
H6	3.2934	2.8576	4.1260	1.0220	1.6453		2.0742	2.4575	2.9519	4.2003	4.4180	4.7164	4.9143	2.7813	2.6342
C7	2.4729	2.7365	3.3685	1.4761	2.0683	2.0742		1.0995	1.0987	2.5403	2.7726	2.8127	3.5041	1.5485	2.1562
H8	3.4149	3.7192	4.1979	2.0931	2.9499	2.4575	1.0995		1.7705	2.7500	2.5272	3.1448	3.7475	2.1637	2.4550
H9	2.7213	3.1406	3.6342	2.0868	2.3633	2.9519	1.0987	1.7705		2.7385	3.0577	2.5596	3.7646	2.1628	3.0592
C10	2.4617	3.3507	2.6205	3.9021	4.2340	4.2003	2.5403	2.7500	2.7385		1.0972	1.0975	1.0983	1.5361	2.1570
H11	3.4236	4.2098	3.6494	4.1798	4.7301	4.4180	2.7726	2.5272	3.0577	1.0972		1.7823	1.7719	2.1837	2.5018
H12	2.6914	3.6666	2.9190	4.1968	4.3950	4.7164	2.8127	3.1448	2.5596	1.0975	1.7823		1.7760	2.1763	3.0762
H13	2.7492	3.6365	2.4764	4.7490	4.9944	4.9143	3.5041	3.7475	3.7646	1.0983	1.7719	1.7760		2.1882	2.5027
C14	1.4841	2.0663	2.0679	2.5816	2.8603	2.7813	1.5485	2.1637	2.1628	1.5361	2.1837	2.1763	2.1882		1.1095
H15	2.1617	2.4024	2.4918	2.8460	3.2646	2.6342	2.1562	2.4550	3.0592	2.1570	2.5018	3.0762	2.5027	1.1095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.241	N1	C14	C10	109.178
N1	C14	H15	112.113	H2	N1	H3	105.750
H2	N1	C14	109.697	H3	N1	C14	109.839
N4	C7	H8	107.821	N4	C7	H9	107.383
N4	C7	C14	117.171	H5	N4	H6	107.316
H5	N4	C7	110.549	H6	N4	C7	110.955
C7	C14	C10	110.878	C7	C14	H15	107.272
H8	C7	H9	107.305	H8	C7	C14	108.391
H9	C7	C14	108.376	C10	C14	H15	108.157
H11	C10	H12	108.607	H11	C10	H13	107.617
H11	C10	C14	110.951	H12	C10	H13	107.964
H12	C10	C14	110.349	H13	C10	C14	111.239

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

using model chemistry: BLYP/cc-pVTZ

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	-0.308
2	H	0.098
3	H	0.116
4	N	-0.317
5	H	0.125
6	H	0.117
7	C	-0.056
8	H	0.076
9	H	0.075
10	C	-0.275
11	H	0.079
12	H	0.087
13	H	0.077
14	C	0.065
15	H	0.042

	x	y	z	Total
	0.822	0.958	1.562	2.008
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	146.910
(<r²>)^1/2	12.121

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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