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	hartrees
Energy at 0K	-229.683803
Energy at 298.15K	-229.696237
HF Energy	-229.683803
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3478	3409	1.40
2	A	3467	3399	1.97
3	A	3379	3313	9.44
4	A	3375	3309	3.59
5	A	3073	3013	38.73
6	A	3056	2996	40.27
7	A	3039	2980	31.72
8	A	2989	2930	53.28
9	A	2983	2924	25.34
10	A	2838	2783	104.33
11	A	1673	1641	3.32
12	A	1661	1629	50.32
13	A	1504	1475	2.34
14	A	1492	1463	3.63
15	A	1474	1445	0.42
16	A	1406	1379	7.23
17	A	1400	1372	3.77
18	A	1391	1364	2.13
19	A	1365	1338	14.39
20	A	1333	1307	14.72
21	A	1261	1236	1.48
22	A	1201	1177	4.90
23	A	1149	1126	3.43
24	A	1090	1068	8.10
25	A	1046	1025	12.39
26	A	1009	989	1.57
27	A	949	930	23.26
28	A	914	896	134.86
29	A	889	871	66.91
30	A	838	821	84.20
31	A	790	774	36.56
32	A	487	477	3.55
33	A	467	458	23.88
34	A	371	364	47.99
35	A	364	357	5.38
36	A	257	252	6.33
37	A	247	242	47.78
38	A	219	214	15.09
39	A	115	113	5.57

Atom	x (Å)	y (Å)	z (Å)
N1	0.479	1.393	-0.227
H2	-0.309	1.914	0.167
H3	1.315	1.886	0.096
N4	-2.066	-0.138	0.025
H5	-2.123	0.750	-0.479
H6	-2.174	0.085	1.019
C7	-0.745	-0.738	-0.207
H8	-0.748	-1.749	0.233
H9	-0.622	-0.852	-1.295
C10	1.779	-0.676	-0.034
H11	1.779	-1.714	0.332
H12	1.899	-0.687	-1.127
H13	2.652	-0.166	0.401
C14	0.475	0.032	0.343
H15	0.390	0.036	1.454

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0233	1.0233	2.9802	2.6916	3.2092	2.4576	3.4040	2.7192	2.4516	3.4140	2.6752	2.7475	1.4756	2.1628
H2	1.0233		1.6257	2.7051	2.2502	2.7475	2.7138	3.6898	3.1449	3.3330	4.1890	3.6495	3.6261	2.0460	2.3817
H3	1.0233	1.6257		3.9410	3.6661	4.0333	3.3500	4.1816	3.6313	2.6072	3.6370	2.9086	2.4680	2.0505	2.4749
N4	2.9802	2.7051	3.9410		1.0223	1.0239	1.4692	2.0920	2.0830	3.8826	4.1669	4.1655	4.7331	2.5658	2.8464
H5	2.6916	2.2502	3.6661	1.0223		1.6393	2.0459	2.9396	2.3424	4.1779	4.6854	4.3201	4.9410	2.8172	3.2496
H6	3.2092	2.7475	4.0333	1.0239	1.6393		2.0545	2.4526	2.9395	4.1606	4.3972	4.6681	4.8720	2.7336	2.6007
C7	2.4576	2.7138	3.3500	1.4692	2.0459	2.0545		1.1023	1.1009	2.5306	2.7597	2.8003	3.4986	1.5439	2.1556
H8	3.4040	3.6898	4.1816	2.0920	2.9396	2.4526	1.1023		1.7757	2.7575	2.5293	3.1593	3.7542	2.1628	2.4435
H9	2.7192	3.1449	3.6313	2.0830	2.3424	2.9395	1.1009	1.7757		2.7174	3.0255	2.5321	3.7506	2.1605	3.0611
C10	2.4516	3.3330	2.6072	3.8826	4.1779	4.1606	2.5306	2.7575	2.7174		1.0997	1.0998	1.1012	1.5314	2.1566
H11	3.4140	4.1890	3.6370	4.1669	4.6854	4.3972	2.7597	2.5293	3.0255	1.0997		1.7874	1.7783	2.1796	2.5003
H12	2.6752	3.6495	2.9086	4.1655	4.3201	4.6681	2.8003	3.1593	2.5321	1.0998	1.7874		1.7813	2.1700	3.0765
H13	2.7475	3.6261	2.4680	4.7331	4.9410	4.8720	3.4986	3.7542	3.7506	1.1012	1.7783	1.7813		2.1876	2.5040
C14	1.4756	2.0460	2.0505	2.5658	2.8172	2.7336	1.5439	2.1628	2.1605	1.5314	2.1796	2.1700	2.1876		1.1144
H15	2.1628	2.3817	2.4749	2.8464	3.2496	2.6007	2.1556	2.4435	3.0611	2.1566	2.5003	3.0765	2.5040	1.1144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.185	N1	C14	C10	109.228
N1	C14	H15	112.306	H2	N1	H3	105.407
H2	N1	C14	108.990	H3	N1	C14	109.396
N4	C7	H8	107.872	N4	C7	H9	107.369
N4	C7	C14	117.005	H5	N4	H6	106.918
H5	N4	C7	109.520	H6	N4	C7	110.103
C7	C14	C10	110.868	C7	C14	H15	107.219
H8	C7	H9	107.267	H8	C7	C14	108.599
H9	C7	C14	108.339	C10	C14	H15	108.031
H11	C10	H12	108.678	H11	C10	H13	107.702
H11	C10	C14	110.909	H12	C10	H13	108.005
H12	C10	C14	109.994	H13	C10	C14	111.449

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

using model chemistry: B97D3/6-31G*

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	-0.706
2	H	0.278
3	H	0.294
4	N	-0.704
5	H	0.299
6	H	0.287
7	C	-0.138
8	H	0.138
9	H	0.152
10	C	-0.458
11	H	0.148
12	H	0.162
13	H	0.140
14	C	0.008
15	H	0.099

	x	y	z	Total
	1.013	1.172	1.729	2.321
CHELPG
AIM
ESP

	x	y	z
x	7.935	-0.229	-0.106
y	-0.229	7.311	-0.070
z	-0.106	-0.070	6.327

<r²>	144.664
(<r²>)^1/2	12.028

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

using model chemistry: B97D3/6-31G*

States and conformations

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