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	hartrees
Energy at 0K	-228.353646
Energy at 298.15K	-228.366516
Nuclear repulsion energy	195.952201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3462	0.02
2	A	3815	3450	0.18
3	A	3749	3390	1.04
4	A	3744	3386	0.79
5	A	3250	2939	89.60
6	A	3235	2925	16.33
7	A	3229	2921	63.83
8	A	3193	2888	57.34
9	A	3175	2871	29.95
10	A	3080	2785	100.23
11	A	1861	1683	25.10
12	A	1849	1672	58.85
13	A	1636	1479	2.73
14	A	1628	1472	5.08
15	A	1616	1462	0.35
16	A	1568	1418	0.52
17	A	1547	1399	13.68
18	A	1529	1383	7.25
19	A	1508	1364	7.58
20	A	1469	1329	13.58
21	A	1375	1243	0.65
22	A	1318	1192	7.83
23	A	1264	1143	10.85
24	A	1187	1074	19.36
25	A	1140	1031	17.88
26	A	1098	993	2.58
27	A	1029	930	11.44
28	A	995	900	116.94
29	A	963	870	142.01
30	A	931	842	73.74
31	A	857	775	56.96
32	A	525	475	0.57
33	A	503	454	20.19
34	A	397	359	0.82
35	A	373	338	58.64
36	A	279	252	10.29
37	A	264	238	22.37
38	A	238	215	35.63
39	A	132	119	5.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.495	1.383	-0.215
H2	-0.250	1.934	0.158
H3	1.344	1.847	0.036
N4	-2.048	-0.126	0.032
H5	-2.155	0.734	-0.462
H6	-2.197	0.049	1.004
C7	-0.746	-0.722	-0.217
H8	-0.754	-1.726	0.197
H9	-0.631	-0.821	-1.290
C10	1.759	-0.687	-0.027
H11	1.758	-1.707	0.343
H12	1.889	-0.712	-1.104
H13	2.622	-0.185	0.402
C14	0.465	0.032	0.337
H15	0.380	0.047	1.429

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		0.9983	0.9990	2.9679	2.7401	3.2420	2.4436	3.3759	2.6987	2.4321	3.3842	2.6685	2.7135	1.4598	2.1217
H2	0.9983		1.6004	2.7378	2.3358	2.8388	2.7273	3.6946	3.1355	3.3066	4.1616	3.6280	3.5772	2.0396	2.3612
H3	0.9990	1.6004		3.9243	3.7055	4.0871	3.3211	4.1465	3.5743	2.5682	3.5910	2.8534	2.4286	2.0389	2.4721
N4	2.9679	2.7378	3.9243		0.9976	0.9990	1.4531	2.0640	2.0593	3.8483	4.1330	4.1393	4.6851	2.5368	2.8071
H5	2.7401	2.3358	3.7055	0.9976		1.6185	2.0404	2.9062	2.3296	4.1863	4.6816	4.3424	4.9409	2.8280	3.2369
H6	3.2420	2.8388	4.0871	0.9990	1.6185		2.0467	2.4258	2.9112	4.1531	4.3773	4.6598	4.8617	2.7441	2.6118
C7	2.4436	2.7273	3.3211	1.4531	2.0404	2.0467		1.0861	1.0846	2.5122	2.7486	2.7804	3.4662	1.5305	2.1375
H8	3.3759	3.6946	4.1465	2.0640	2.9062	2.4258	1.0861		1.7453	2.7284	2.5165	3.1154	3.7166	2.1441	2.4391
H9	2.6987	3.1355	3.5743	2.0593	2.3296	2.9112	1.0846	1.7453		2.7064	3.0265	2.5291	3.7213	2.1398	3.0287
C10	2.4321	3.3066	2.5682	3.8483	4.1863	4.1531	2.5122	2.7284	2.7064		1.0851	1.0849	1.0864	1.5239	2.1348
H11	3.3842	4.1616	3.5910	4.1330	4.6816	4.3773	2.7486	2.5165	3.0265	1.0851		1.7605	1.7506	2.1668	2.4805
H12	2.6685	3.6280	2.8534	4.1393	4.3424	4.6598	2.7804	3.1154	2.5291	1.0849	1.7605		1.7549	2.1579	3.0440
H13	2.7135	3.5772	2.4286	4.6851	4.9409	4.8617	3.4662	3.7166	3.7213	1.0864	1.7506	1.7549		2.1687	2.4768
C14	1.4598	2.0396	2.0389	2.5368	2.8280	2.7441	1.5305	2.1441	2.1398	1.5239	2.1668	2.1579	2.1687		1.0953
H15	2.1217	2.3612	2.4721	2.8071	3.2369	2.6118	2.1375	2.4391	3.0287	2.1348	2.4805	3.0440	2.4768	1.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.580	N1	C14	C10	109.185
N1	C14	H15	111.480	H2	N1	H3	106.506
H2	N1	C14	110.743	H3	N1	C14	110.641
N4	C7	H8	107.880	N4	C7	H9	107.599
N4	C7	C14	116.456	H5	N4	H6	108.314
H5	N4	C7	111.377	H6	N4	C7	111.828
C7	C14	C10	110.674	C7	C14	H15	107.834
H8	C7	H9	107.034	H8	C7	C14	108.867
H9	C7	C14	108.623	C10	C14	H15	108.078
H11	C10	H12	108.453	H11	C10	H13	107.449
H11	C10	C14	111.193	H12	C10	H13	107.853
H12	C10	C14	110.494	H13	C10	C14	111.263

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

using model chemistry: HF/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	CHELPG	ESP
1	N	-0.839	-1.033	-1.015
2	H	0.323	0.331	0.328
3	H	0.336	0.386	0.386
4	N	-0.837	-1.083	-1.078
5	H	0.332	0.403	0.407
6	H	0.320	0.368	0.372
7	C	-0.171	0.480	0.406
8	H	0.203	-0.052	-0.023
9	H	0.212	-0.031	-0.006
10	C	-0.618	-0.442	-0.507
11	H	0.209	0.067	0.088
12	H	0.219	0.109	0.131
13	H	0.202	0.125	0.142
14	C	-0.056	0.443	0.421
15	H	0.164	-0.072	-0.052

	x	y	z	Total
	1.074	1.152	1.822	2.408
CHELPG
AIM
ESP	1.065	1.153	1.788	2.380

	x	y	z
x	7.438	-0.230	-0.106
y	-0.230	6.935	-0.051
z	-0.106	-0.051	6.249

<r²>	143.436
(<r²>)^1/2	11.976

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

using model chemistry: HF/6-311G*

States and conformations

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