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	hartrees
Energy at 0K	-229.760027
Energy at 298.15K	-229.772604
HF Energy	-229.760027
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3624	3438	0.04
2	A	3614	3428	0.27
3	A	3529	3347	1.78
4	A	3525	3344	1.01
5	A	3158	2995	29.81
6	A	3143	2981	33.34
7	A	3121	2961	30.39
8	A	3071	2913	45.15
9	A	3067	2909	18.36
10	A	2944	2793	87.66
11	A	1711	1623	9.29
12	A	1699	1611	60.74
13	A	1540	1461	3.82
14	A	1524	1446	5.23
15	A	1516	1438	0.69
16	A	1454	1379	2.11
17	A	1442	1368	14.68
18	A	1421	1348	4.13
19	A	1402	1329	10.85
20	A	1366	1296	9.91
21	A	1289	1223	1.21
22	A	1232	1168	5.42
23	A	1198	1136	5.37
24	A	1147	1088	11.83
25	A	1073	1018	13.44
26	A	1042	988	1.54
27	A	977	927	13.66
28	A	930	882	101.95
29	A	909	862	99.21
30	A	867	822	91.29
31	A	817	775	72.83
32	A	504	478	3.87
33	A	481	456	22.79
34	A	377	358	19.21
35	A	374	354	42.46
36	A	265	252	6.65
37	A	247	235	46.92
38	A	220	209	17.98
39	A	124	118	6.08

Atom	x (Å)	y (Å)	z (Å)
N1	0.482	1.387	-0.221
H2	-0.285	1.925	0.174
H3	1.330	1.871	0.065
N4	-2.054	-0.132	0.023
H5	-2.130	0.740	-0.493
H6	-2.182	0.086	1.009
C7	-0.744	-0.734	-0.202
H8	-0.755	-1.738	0.241
H9	-0.620	-0.858	-1.284
C10	1.767	-0.679	-0.035
H11	1.768	-1.711	0.332
H12	1.884	-0.693	-1.124
H13	2.639	-0.172	0.394
C14	0.471	0.033	0.342
H15	0.391	0.044	1.446

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0170	1.0172	2.9664	2.7053	3.2103	2.4503	3.3924	2.7179	2.4399	3.3993	2.6658	2.7313	1.4668	2.1427
H2	1.0170		1.6204	2.7165	2.2919	2.7708	2.7242	3.6930	3.1595	3.3217	4.1781	3.6389	3.6050	2.0446	2.3692
H3	1.0172	1.6204		3.9327	3.6833	4.0517	3.3406	4.1712	3.6152	2.5885	3.6178	2.8795	2.4480	2.0479	2.4751
N4	2.9664	2.7165	3.9327		1.0159	1.0173	1.4597	2.0776	2.0724	3.8605	4.1472	4.1398	4.7081	2.5505	2.8349
H5	2.7053	2.2919	3.6833	1.0159		1.6392	2.0443	2.9276	2.3368	4.1727	4.6781	4.3085	4.9362	2.8221	3.2565
H6	3.2103	2.7708	4.0517	1.0173	1.6392		2.0512	2.4398	2.9309	4.1557	4.3920	4.6568	4.8673	2.7364	2.6110
C7	2.4503	2.7242	3.3406	1.4597	2.0443	2.0512		1.0972	1.0961	2.5171	2.7477	2.7849	3.4810	1.5362	2.1475
H8	3.3924	3.6930	4.1712	2.0776	2.9276	2.4398	1.0972		1.7660	2.7487	2.5245	3.1487	3.7407	2.1555	2.4372
H9	2.7179	3.1595	3.6152	2.0724	2.3368	2.9309	1.0961	1.7660		2.7001	3.0072	2.5142	3.7295	2.1510	3.0482
C10	2.4399	3.3217	2.5885	3.8605	4.1727	4.1557	2.5171	2.7487	2.7001		1.0951	1.0952	1.0961	1.5255	2.1464
H11	3.3993	4.1781	3.6178	4.1472	4.6781	4.3920	2.7477	2.5245	3.0072	1.0951		1.7800	1.7693	2.1728	2.4927
H12	2.6658	3.6389	2.8795	4.1398	4.3085	4.6568	2.7849	3.1487	2.5142	1.0952	1.7800		1.7735	2.1608	3.0616
H13	2.7313	3.6050	2.4480	4.7081	4.9362	4.8673	3.4810	3.7407	3.7295	1.0961	1.7693	1.7735		2.1783	2.4910
C14	1.4668	2.0446	2.0479	2.5505	2.8221	2.7364	1.5362	2.1555	2.1510	1.5255	2.1728	2.1608	2.1783		1.1074
H15	2.1427	2.3692	2.4751	2.8349	3.2565	2.6110	2.1475	2.4372	3.0482	2.1464	2.4927	3.0616	2.4910	1.1074

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.344	N1	C14	C10	109.239
N1	C14	H15	111.932	H2	N1	H3	105.608
H2	N1	C14	109.475	H3	N1	C14	109.740
N4	C7	H8	107.851	N4	C7	H9	107.510
N4	C7	C14	116.689	H5	N4	H6	107.461
H5	N4	C7	110.049	H6	N4	C7	110.543
C7	C14	C10	110.599	C7	C14	H15	107.546
H8	C7	H9	107.252	H8	C7	C14	108.723
H9	C7	C14	108.445	C10	C14	H15	108.170
H11	C10	H12	108.715	H11	C10	H13	107.688
H11	C10	C14	110.952	H12	C10	H13	108.058
H12	C10	C14	109.994	H13	C10	C14	111.333

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

using model chemistry: wB97X-D/6-31G*

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	-0.753
2	H	0.299
3	H	0.313
4	N	-0.753
5	H	0.317
6	H	0.305
7	C	-0.155
8	H	0.154
9	H	0.167
10	C	-0.502
11	H	0.164
12	H	0.177
13	H	0.157
14	C	-0.007
15	H	0.117

	x	y	z	Total
	1.084	1.210	1.774	2.406
CHELPG
AIM
ESP

	x	y	z
x	7.475	-0.239	-0.124
y	-0.239	6.976	-0.091
z	-0.124	-0.091	6.155

<r²>	143.173
(<r²>)^1/2	11.965

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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