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	hartrees
Energy at 0K	-227.580880
Energy at 298.15K	-227.593355
HF Energy	-227.034058
Nuclear repulsion energy	192.758648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3479	3371	1.96
2	A	3451	3344	3.95
3	A	3373	3269	4.59
4	A	3362	3259	6.13
5	A	3105	3010	30.62
6	A	3088	2993	15.74
7	A	3083	2988	28.33
8	A	3032	2939	32.15
9	A	3022	2929	16.37
10	A	2922	2832	63.36
11	A	1740	1687	0.13
12	A	1734	1681	42.50
13	A	1581	1532	4.45
14	A	1569	1520	4.15
15	A	1543	1495	1.15
16	A	1467	1422	9.04
17	A	1438	1393	1.76
18	A	1432	1387	7.40
19	A	1407	1364	5.98
20	A	1381	1338	5.98
21	A	1299	1259	1.05
22	A	1241	1203	3.97
23	A	1169	1133	0.75
24	A	1090	1056	8.31
25	A	1070	1037	5.97
26	A	1030	998	4.90
27	A	956	926	16.74
28	A	908	880	16.53
29	A	867	840	104.10
30	A	798	774	108.11
31	A	754	731	158.72
32	A	491	476	3.62
33	A	461	447	30.22
34	A	382	370	58.44
35	A	367	356	4.86
36	A	260	252	3.59
37	A	245	238	6.01
38	A	218	211	74.64
39	A	105	102	13.66

Atom	x (Å)	y (Å)	z (Å)
N1	0.453	1.401	-0.211
H2	-0.354	1.922	0.154
H3	1.308	1.914	0.038
N4	-2.072	-0.137	0.020
H5	-2.157	0.744	-0.497
H6	-2.243	0.025	1.020
C7	-0.731	-0.759	-0.214
H8	-0.744	-1.777	0.202
H9	-0.585	-0.824	-1.301
C10	1.806	-0.658	-0.043
H11	1.828	-1.706	0.290
H12	1.890	-0.620	-1.138
H13	2.668	-0.134	0.396
C14	0.479	0.018	0.373
H15	0.397	0.007	1.480

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0275	1.0281	2.9655	2.7059	3.2674	2.4623	3.4205	2.6857	2.4695	3.4342	2.6469	2.7625	1.5016	2.1919
H2	1.0275		1.6659	2.6855	2.2497	2.8140	2.7320	3.7198	3.1161	3.3705	4.2357	3.6281	3.6629	2.0901	2.4471
H3	1.0281	1.6659		3.9541	3.6957	4.1408	3.3711	4.2264	3.5878	2.6217	3.6662	2.8534	2.4848	2.0969	2.5588
N4	2.9655	2.6855	3.9541		1.0253	1.0268	1.4967	2.1179	2.1043	3.9129	4.2123	4.1555	4.7548	2.5801	2.8720
H5	2.7059	2.2497	3.6957	1.0253		1.6804	2.0907	2.9733	2.3612	4.2275	4.7433	4.3178	4.9844	2.8690	3.3123
H6	3.2674	2.8140	4.1408	1.0268	1.6804		2.1032	2.4823	2.9757	4.2411	4.4833	4.7062	4.9530	2.7980	2.6801
C7	2.4623	2.7320	3.3711	1.4967	2.0907	2.1032		1.1004	1.0985	2.5440	2.7747	2.7817	3.5090	1.5528	2.1745
H8	3.4205	3.7198	4.2264	2.1179	2.9733	2.4823	1.1004		1.7873	2.7946	2.5741	3.1731	3.7915	2.1783	2.4732
H9	2.6857	3.1161	3.5878	2.1043	2.3612	2.9757	1.0985	1.7873		2.7065	3.0223	2.4884	3.7334	2.1548	3.0642
C10	2.4695	3.3705	2.6217	3.9129	4.2275	4.2411	2.5440	2.7946	2.7065		1.0996	1.0986	1.1007	1.5458	2.1784
H11	3.4342	4.2357	3.6662	4.2123	4.7433	4.4833	2.7747	2.5741	3.0223	1.0996		1.7953	1.7854	2.1902	2.5291
H12	2.6469	3.6281	2.8534	4.1555	4.3178	4.7062	2.7817	3.1731	2.4884	1.0986	1.7953		1.7873	2.1629	3.0777
H13	2.7625	3.6629	2.4848	4.7548	4.9844	4.9530	3.5090	3.7915	3.7334	1.1007	1.7854	1.7873		2.1942	2.5201
C14	1.5016	2.0901	2.0969	2.5801	2.8690	2.7980	1.5528	2.1783	2.1548	1.5458	2.1902	2.1629	2.1942		1.1099
H15	2.1919	2.4471	2.5588	2.8720	3.3123	2.6801	2.1745	2.4732	3.0642	2.1784	2.5291	3.0777	2.5201	1.1099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	107.434	N1	C14	C10	108.251
N1	C14	H15	113.288	H2	N1	H3	108.273
H2	N1	C14	110.053	H3	N1	C14	110.580
N4	C7	H8	108.311	N4	C7	H9	107.364
N4	C7	C14	115.564	H5	N4	H6	109.939
H5	N4	C7	110.601	H6	N4	C7	111.550
C7	C14	C10	110.370	C7	C14	H15	108.359
H8	C7	H9	108.745	H8	C7	C14	109.185
H9	C7	C14	107.492	C10	C14	H15	109.126
H11	C10	H12	109.517	H11	C10	H13	108.474
H11	C10	C14	110.639	H12	C10	H13	108.719
H12	C10	C14	108.573	H13	C10	C14	110.888

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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