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	hartrees
Energy at 0K	-229.138258
Energy at 298.15K	-229.150955
HF Energy	-228.326864
Nuclear repulsion energy	195.963750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3685	3443	0.40
2	A	3669	3428	0.13
3	A	3572	3338	0.51
4	A	3569	3335	0.52
5	A	3234	3022	21.69
6	A	3218	3007	26.41
7	A	3193	2984	24.83
8	A	3127	2922	38.23
9	A	3124	2919	13.29
10	A	3020	2822	71.95
11	A	1701	1590	1.32
12	A	1689	1578	59.97
13	A	1564	1461	2.63
14	A	1553	1451	3.85
15	A	1534	1434	0.39
16	A	1469	1373	2.92
17	A	1456	1361	10.75
18	A	1441	1346	8.06
19	A	1417	1324	5.36
20	A	1382	1291	10.68
21	A	1300	1214	1.00
22	A	1249	1167	3.66
23	A	1208	1129	5.40
24	A	1151	1076	7.65
25	A	1080	1009	11.42
26	A	1062	992	1.96
27	A	997	931	12.47
28	A	945	883	124.82
29	A	919	859	74.00
30	A	876	819	82.89
31	A	829	775	56.89
32	A	509	475	3.67
33	A	484	452	21.87
34	A	384	359	49.08
35	A	378	353	7.82
36	A	266	249	11.69
37	A	262	245	23.95
38	A	238	222	32.64
39	A	127	119	6.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.463	1.378	-0.220
H2	-0.298	1.910	0.186
H3	1.311	1.862	0.056
N4	-2.043	-0.133	0.020
H5	-2.096	0.748	-0.477
H6	-2.170	0.071	1.005
C7	-0.734	-0.738	-0.204
H8	-0.742	-1.740	0.230
H9	-0.602	-0.848	-1.281
C10	1.766	-0.663	-0.035
H11	1.777	-1.691	0.321
H12	1.875	-0.664	-1.118
H13	2.625	-0.149	0.394
C14	0.468	0.027	0.346
H15	0.386	0.031	1.444

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0136	1.0143	2.9368	2.6482	3.1854	2.4315	3.3731	2.6860	2.4283	3.3827	2.6398	2.7176	1.4649	2.1432
H2	1.0136		1.6146	2.6922	2.2412	2.7494	2.7118	3.6768	3.1385	3.3056	4.1588	3.6120	3.5818	2.0388	2.3627
H3	1.0143	1.6146		3.9027	3.6237	4.0282	3.3180	4.1493	3.5762	2.5673	3.5938	2.8421	2.4266	2.0399	2.4771
N4	2.9368	2.6922	3.9027		1.0126	1.0140	1.4596	2.0781	2.0692	3.8459	4.1372	4.1146	4.6834	2.5371	2.8206
H5	2.6482	2.2412	3.6237	1.0126		1.6311	2.0339	2.9189	2.3292	4.1347	4.6463	4.2628	4.8839	2.7871	3.2193
H6	3.1854	2.7494	4.0282	1.0140	1.6311		2.0441	2.4325	2.9206	4.1365	4.3769	4.6272	4.8391	2.7194	2.5937
C7	2.4315	2.7118	3.3180	1.4596	2.0339	2.0441		1.0917	1.0905	2.5063	2.7370	2.7655	3.4623	1.5271	2.1358
H8	3.3731	3.6768	4.1493	2.0781	2.9189	2.4325	1.0917		1.7601	2.7420	2.5216	3.1345	3.7275	2.1445	2.4250
H9	2.6860	3.1385	3.5762	2.0692	2.3292	2.9206	1.0905	1.7601		2.6813	2.9893	2.4888	3.7021	2.1344	3.0288
C10	2.4283	3.3056	2.5673	3.8459	4.1347	4.1365	2.5063	2.7420	2.6813		1.0885	1.0884	1.0895	1.5186	2.1388
H11	3.3827	4.1588	3.5938	4.1372	4.6463	4.3769	2.7370	2.5216	2.9893	1.0885		1.7709	1.7612	2.1610	2.4831
H12	2.6398	3.6120	2.8421	4.1146	4.2628	4.6272	2.7655	3.1345	2.4888	1.0884	1.7709		1.7648	2.1451	3.0442
H13	2.7176	3.5818	2.4266	4.6834	4.8839	4.8391	3.4623	3.7275	3.7021	1.0895	1.7612	1.7648		2.1652	2.4800
C14	1.4649	2.0388	2.0399	2.5371	2.7871	2.7194	1.5271	2.1445	2.1344	1.5186	2.1610	2.1451	2.1652		1.1015
H15	2.1432	2.3627	2.4771	2.8206	3.2193	2.5937	2.1358	2.4250	3.0288	2.1388	2.4831	3.0442	2.4800	1.1015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.700	N1	C14	C10	108.943
N1	C14	H15	112.476	H2	N1	H3	105.537
H2	N1	C14	109.333	H3	N1	C14	109.387
N4	C7	H8	108.214	N4	C7	H9	107.585
N4	C7	C14	116.294	H5	N4	H6	107.187
H5	N4	C7	109.381	H6	N4	C7	110.155
C7	C14	C10	110.758	C7	C14	H15	107.586
H8	C7	H9	107.522	H8	C7	C14	108.812
H9	C7	C14	108.095	C10	C14	H15	108.385
H11	C10	H12	108.879	H11	C10	H13	107.925
H11	C10	C14	110.894	H12	C10	H13	108.258
H12	C10	C14	109.637	H13	C10	C14	111.172

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C3H10N2 (1,2-Diaminopropane)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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