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	hartrees
Energy at 0K	-229.591998
Energy at 298.15K	-229.604344
Nuclear repulsion energy	194.209364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3487	3455	0.10
2	A	3472	3440	0.56
3	A	3397	3366	3.24
4	A	3395	3364	4.34
5	A	3045	3017	28.93
6	A	3031	3004	32.52
7	A	3002	2975	28.74
8	A	2964	2937	35.27
9	A	2954	2927	31.54
10	A	2820	2794	90.14
11	A	1609	1594	1.71
12	A	1598	1584	59.81
13	A	1452	1438	4.16
14	A	1439	1426	6.69
15	A	1420	1407	0.93
16	A	1361	1349	3.36
17	A	1354	1341	9.21
18	A	1348	1336	5.47
19	A	1324	1312	11.73
20	A	1293	1282	6.67
21	A	1228	1217	1.49
22	A	1167	1156	2.84
23	A	1132	1121	3.21
24	A	1083	1073	10.89
25	A	1020	1011	10.36
26	A	994	985	0.79
27	A	928	920	11.60
28	A	878	870	69.62
29	A	854	847	74.36
30	A	808	800	98.27
31	A	767	760	86.16
32	A	480	475	2.16
33	A	457	453	21.51
34	A	359	356	38.57
35	A	353	350	11.14
36	A	249	247	4.32
37	A	233	231	38.51
38	A	217	215	18.74
39	A	115	114	6.17

Atom	x (Å)	y (Å)	z (Å)
N1	0.479	1.391	-0.223
H2	-0.322	1.909	0.150
H3	1.309	1.895	0.103
N4	-2.063	-0.138	0.025
H5	-2.138	0.748	-0.481
H6	-2.195	0.067	1.019
C7	-0.744	-0.735	-0.206
H8	-0.744	-1.751	0.225
H9	-0.614	-0.845	-1.297
C10	1.778	-0.674	-0.035
H11	1.783	-1.716	0.322
H12	1.899	-0.675	-1.130
H13	2.653	-0.167	0.403
C14	0.476	0.031	0.345
H15	0.391	0.032	1.458

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0245	1.0239	2.9764	2.7074	3.2324	2.4526	3.4017	2.7107	2.4468	3.4129	2.6659	2.7462	1.4733	2.1631
H2	1.0245		1.6316	2.6898	2.2458	2.7672	2.7010	3.6855	3.1247	3.3343	4.1951	3.6401	3.6360	2.0495	2.3961
H3	1.0239	1.6316		3.9375	3.6793	4.0569	3.3502	4.1861	3.6281	2.6150	3.6480	2.9106	2.4787	2.0551	2.4792
N4	2.9764	2.6898	3.9375		1.0229	1.0242	1.4661	2.0935	2.0843	3.8784	4.1673	4.1615	4.7307	2.5647	2.8470
H5	2.7074	2.2458	3.6793	1.0229		1.6484	2.0544	2.9482	2.3513	4.1905	4.7002	4.3302	4.9570	2.8341	3.2665
H6	3.2324	2.7672	4.0569	1.0242	1.6484		2.0621	2.4584	2.9489	4.1771	4.4149	4.6835	4.8927	2.7557	2.6238
C7	2.4526	2.7010	3.3502	1.4661	2.0544	2.0621		1.1043	1.1036	2.5284	2.7613	2.8004	3.4973	1.5427	2.1555
H8	3.4017	3.6855	4.1861	2.0935	2.9482	2.4584	1.1043		1.7762	2.7548	2.5289	3.1594	3.7526	2.1638	2.4473
H9	2.7107	3.1247	3.6281	2.0843	2.3513	2.9489	1.1036	1.7762		2.7099	3.0204	2.5247	3.7446	2.1570	3.0607
C10	2.4468	3.3343	2.6150	3.8784	4.1905	4.1771	2.5284	2.7548	2.7099		1.1011	1.1016	1.1021	1.5286	2.1564
H11	3.4129	4.1951	3.6480	4.1673	4.7002	4.4149	2.7613	2.5289	3.0204	1.1011		1.7900	1.7788	2.1818	2.5064
H12	2.6659	3.6401	2.9106	4.1615	4.3302	4.6835	2.8004	3.1594	2.5247	1.1016	1.7900		1.7821	2.1677	3.0773
H13	2.7462	3.6360	2.4787	4.7307	4.9570	4.8927	3.4973	3.7526	3.7446	1.1021	1.7788	1.7821		2.1862	2.5032
C14	1.4733	2.0495	2.0551	2.5647	2.8341	2.7557	1.5427	2.1638	2.1570	1.5286	2.1818	2.1677	2.1862		1.1161
H15	2.1631	2.3961	2.4792	2.8470	3.2665	2.6238	2.1555	2.4473	3.0607	2.1564	2.5064	3.0773	2.5032	1.1161

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.793	N1	C14	C10	109.177
N1	C14	H15	112.577	H2	N1	H3	105.598
H2	N1	C14	108.949	H3	N1	C14	109.439
N4	C7	H8	108.251	N4	C7	H9	107.573
N4	C7	C14	116.929	H5	N4	H6	107.259
H5	N4	C7	109.979	H6	N4	C7	110.545
C7	C14	C10	110.818	C7	C14	H15	107.241
H8	C7	H9	107.117	H8	C7	C14	108.529
H9	C7	C14	108.042	C10	C14	H15	108.235
H11	C10	H12	108.709	H11	C10	H13	107.681
H11	C10	C14	111.091	H12	C10	H13	107.932
H12	C10	C14	109.945	H13	C10	C14	111.375

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

using model chemistry: PBEPBE/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
1	N	-0.427
2	H	0.166
3	H	0.192
4	N	-0.445
5	H	0.192
6	H	0.183
7	C	-0.103
8	H	0.121
9	H	0.127
10	C	-0.313
11	H	0.117
12	H	0.126
13	H	0.114
14	C	-0.150
15	H	0.100

	x	y	z	Total
	0.829	1.108	1.635	2.142
CHELPG
AIM
ESP

	x	y	z
x	8.907	-0.221	-0.064
y	-0.221	8.165	0.021
z	-0.064	0.021	7.140

<r²>	144.962
(<r²>)^1/2	12.040

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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