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	hartrees
Energy at 0K	-228.256938
Energy at 298.15K	-228.269153
Nuclear repulsion energy	193.370803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3423	3392	0.90
2	A	3372	3341	2.06
3	A	3308	3278	3.78
4	A	3271	3241	15.39
5	A	3067	3039	24.93
6	A	3044	3017	25.83
7	A	3038	3010	20.64
8	A	2977	2950	33.30
9	A	2972	2945	26.58
10	A	2820	2794	93.67
11	A	1660	1645	3.64
12	A	1647	1632	45.15
13	A	1521	1507	5.68
14	A	1503	1490	6.22
15	A	1468	1454	2.66
16	A	1398	1386	16.10
17	A	1378	1365	3.50
18	A	1373	1360	2.29
19	A	1343	1330	10.33
20	A	1321	1309	8.78
21	A	1255	1244	2.21
22	A	1188	1177	2.34
23	A	1135	1125	0.11
24	A	1072	1062	8.44
25	A	1036	1027	3.08
26	A	1005	996	1.23
27	A	930	922	7.49
28	A	865	857	3.35
29	A	827	819	34.75
30	A	711	705	120.31
31	A	631	625	234.61
32	A	484	479	12.98
33	A	450	446	34.97
34	A	392	388	71.31
35	A	352	348	1.52
36	A	250	247	6.36
37	A	227	225	5.37
38	A	197	195	95.38
39	A	104	103	18.24

Atom	x (Å)	y (Å)	z (Å)
N1	0.430	1.392	-0.210
H2	-0.428	1.870	0.126
H3	1.251	1.952	0.083
N4	-2.052	-0.146	0.013
H5	-2.157	0.715	-0.546
H6	-2.245	0.044	1.011
C7	-0.721	-0.764	-0.196
H8	-0.725	-1.779	0.245
H9	-0.566	-0.853	-1.285
C10	1.804	-0.639	-0.055
H11	1.835	-1.694	0.271
H12	1.877	-0.591	-1.156
H13	2.677	-0.116	0.377
C14	0.487	0.025	0.377
H15	0.416	0.000	1.494

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0372	1.0363	2.9284	2.6954	3.2343	2.4442	3.4056	2.6810	2.4576	3.4248	2.6307	2.7696	1.4887	2.2003
H2	1.0372		1.6810	2.5917	2.1860	2.7240	2.6697	3.6632	3.0698	3.3631	4.2238	3.6065	3.6942	2.0744	2.4658
H3	1.0363	1.6810		3.9139	3.6802	4.0893	3.3684	4.2257	3.6114	2.6536	3.6975	2.8973	2.5298	2.0937	2.5493
N4	2.9284	2.5917	3.9139		1.0323	1.0338	1.4819	2.1164	2.0962	3.8884	4.1916	4.1229	4.7432	2.5709	2.8821
H5	2.6954	2.1860	3.6802	1.0323		1.6979	2.0910	2.9825	2.3529	4.2155	4.7337	4.2836	4.9916	2.8849	3.3611
H6	3.2343	2.7240	4.0893	1.0338	1.6979		2.1047	2.4938	2.9826	4.2426	4.4956	4.6992	4.9650	2.8047	2.7047
C7	2.4442	2.6697	3.3684	1.4819	2.0910	2.1047		1.1065	1.1044	2.5326	2.7598	2.7750	3.5066	1.5528	2.1756
H8	3.4056	3.6632	4.2257	2.1164	2.9825	2.4938	1.1065		1.7958	2.7911	2.5620	3.1850	3.7896	2.1781	2.4559
H9	2.6810	3.0698	3.6114	2.0962	2.3529	2.9826	1.1044	1.7958		2.6790	2.9824	2.4600	3.7181	2.1549	3.0689
C10	2.4576	3.3631	2.6536	3.8884	4.2155	4.2426	2.5326	2.7911	2.6790		1.1045	1.1037	1.1056	1.5372	2.1766
H11	3.4248	4.2238	3.6975	4.1916	4.7337	4.4956	2.7598	2.5620	2.9824	1.1045		1.8040	1.7914	2.1868	2.5255
H12	2.6307	3.6065	2.8973	4.1229	4.2836	4.6992	2.7750	3.1850	2.4600	1.1037	1.8040		1.7934	2.1584	3.0829
H13	2.7696	3.6942	2.5298	4.7432	4.9916	4.9650	3.5066	3.7896	3.7181	1.1056	1.7914	1.7934		2.1943	2.5244
C14	1.4887	2.0744	2.0937	2.5709	2.8849	2.8047	1.5528	2.1781	2.1549	1.5372	2.1868	2.1584	2.1943		1.1198
H15	2.2003	2.4658	2.5493	2.8821	3.3611	2.7047	2.1756	2.4559	3.0689	2.1766	2.5255	3.0829	2.5244	1.1198

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	106.933	N1	C14	C10	108.609
N1	C14	H15	114.281	H2	N1	H3	108.326
H2	N1	C14	109.116	H3	N1	C14	110.754
N4	C7	H8	108.836	N4	C7	H9	107.388
N4	C7	C14	115.791	H5	N4	H6	110.527
H5	N4	C7	111.282	H6	N4	C7	112.340
C7	C14	C10	110.090	C7	C14	H15	107.884
H8	C7	H9	108.628	H8	C7	C14	108.824
H9	C7	C14	107.169	C10	C14	H15	108.995
H11	C10	H12	109.567	H11	C10	H13	108.303
H11	C10	C14	110.677	H12	C10	H13	108.537
H12	C10	C14	108.514	H13	C10	C14	111.208

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

using model chemistry: PBEPBE/3-21G

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	-0.630
2	H	0.243
3	H	0.264
4	N	-0.644
5	H	0.271
6	H	0.261
7	C	-0.231
8	H	0.199
9	H	0.220
10	C	-0.575
11	H	0.198
12	H	0.216
13	H	0.193
14	C	-0.146
15	H	0.161

	x	y	z	Total
	0.766	1.346	1.703	2.302
CHELPG
AIM
ESP

	x	y	z
x	7.515	-0.264	-0.125
y	-0.264	6.882	-0.187
z	-0.125	-0.187	5.833

<r²>	144.818
(<r²>)^1/2	12.034

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

using model chemistry: PBEPBE/3-21G

States and conformations

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