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	hartrees
Energy at 0K	-228.950181
Energy at 298.15K	-228.962962
HF Energy	-228.303603
Nuclear repulsion energy	195.970164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3442	0.60
2	A	3714	3430	0.18
3	A	3631	3354	0.11
4	A	3626	3350	0.44
5	A	3250	3002	32.03
6	A	3233	2986	33.29
7	A	3222	2976	25.17
8	A	3169	2927	41.52
9	A	3160	2918	15.36
10	A	3058	2825	76.82
11	A	1779	1644	15.40
12	A	1767	1633	59.18
13	A	1599	1477	2.95
14	A	1591	1469	5.01
15	A	1580	1459	0.52
16	A	1526	1410	1.94
17	A	1507	1392	13.76
18	A	1487	1374	10.43
19	A	1462	1351	3.41
20	A	1427	1318	10.74
21	A	1338	1236	0.67
22	A	1286	1188	6.45
23	A	1246	1151	8.41
24	A	1183	1093	11.61
25	A	1112	1027	16.07
26	A	1087	1004	2.12
27	A	1020	942	12.49
28	A	977	902	135.73
29	A	948	876	107.17
30	A	907	838	71.57
31	A	851	786	57.97
32	A	519	479	1.55
33	A	497	459	22.74
34	A	390	361	2.66
35	A	376	347	59.22
36	A	274	253	10.21
37	A	264	244	32.31
38	A	240	222	29.64
39	A	129	119	6.20

Atom	x (Å)	y (Å)	z (Å)
N1	0.478	1.379	-0.218
H2	-0.279	1.924	0.171
H3	1.329	1.856	0.047
N4	-2.043	-0.131	0.026
H5	-2.124	0.745	-0.469
H6	-2.183	0.058	1.009
C7	-0.738	-0.729	-0.211
H8	-0.746	-1.735	0.212
H9	-0.614	-0.832	-1.288
C10	1.760	-0.674	-0.031
H11	1.766	-1.700	0.335
H12	1.878	-0.688	-1.113
H13	2.623	-0.164	0.398
C14	0.466	0.030	0.342
H15	0.381	0.039	1.439

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0101	1.0108	2.9491	2.6896	3.2144	2.4345	3.3740	2.6891	2.4281	3.3831	2.6522	2.7135	1.4612	2.1329
H2	1.0101		1.6142	2.7118	2.2805	2.7944	2.7195	3.6887	3.1365	3.3086	4.1638	3.6222	3.5823	2.0422	2.3652
H3	1.0108	1.6142		3.9144	3.6636	4.0614	3.3208	4.1514	3.5762	2.5681	3.5947	2.8493	2.4250	2.0422	2.4777
N4	2.9491	2.7118	3.9144		1.0093	1.0107	1.4553	2.0716	2.0647	3.8427	4.1313	4.1215	4.6816	2.5338	2.8110
H5	2.6896	2.2805	3.6636	1.0093		1.6314	2.0396	2.9177	2.3321	4.1583	4.6639	4.2991	4.9103	2.8059	3.2266
H6	3.2144	2.7944	4.0614	1.0107	1.6314		2.0482	2.4320	2.9210	4.1431	4.3745	4.6423	4.8499	2.7313	2.5996
C7	2.4345	2.7195	3.3208	1.4553	2.0396	2.0482		1.0909	1.0895	2.5058	2.7405	2.7680	3.4629	1.5268	2.1365
H8	3.3740	3.6887	4.1514	2.0716	2.9177	2.4320	1.0909		1.7557	2.7327	2.5152	3.1208	3.7225	2.1446	2.4339
H9	2.6891	3.1365	3.5762	2.0647	2.3321	2.9210	1.0895	1.7557		2.6918	3.0085	2.5028	3.7110	2.1369	3.0309
C10	2.4281	3.3086	2.5681	3.8427	4.1583	4.1431	2.5058	2.7327	2.6918		1.0890	1.0888	1.0901	1.5199	2.1376
H11	3.3831	4.1638	3.5947	4.1313	4.6639	4.3745	2.7405	2.5152	3.0085	1.0890		1.7699	1.7602	2.1638	2.4820
H12	2.6522	3.6222	2.8493	4.1215	4.2991	4.6423	2.7680	3.1208	2.5028	1.0888	1.7699		1.7639	2.1509	3.0462
H13	2.7135	3.5823	2.4250	4.6816	4.9103	4.8499	3.4629	3.7225	3.7110	1.0901	1.7602	1.7639		2.1672	2.4804
C14	1.4612	2.0422	2.0422	2.5338	2.8059	2.7313	1.5268	2.1446	2.1369	1.5199	2.1638	2.1509	2.1672		1.1001
H15	2.1329	2.3652	2.4777	2.8110	3.2266	2.5996	2.1365	2.4339	3.0309	2.1376	2.4820	3.0462	2.4804	1.1001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.110	N1	C14	C10	109.055
N1	C14	H15	111.989	H2	N1	H3	106.024
H2	N1	C14	110.116	H3	N1	C14	110.065
N4	C7	H8	108.049	N4	C7	H9	107.590
N4	C7	C14	116.332	H5	N4	H6	107.724
H5	N4	C7	110.391	H6	N4	C7	111.032
C7	C14	C10	110.667	C7	C14	H15	107.739
H8	C7	H9	107.266	H8	C7	C14	108.889
H9	C7	C14	108.367	C10	C14	H15	108.279
H11	C10	H12	108.720	H11	C10	H13	107.760
H11	C10	C14	110.991	H12	C10	H13	108.102
H12	C10	C14	109.973	H13	C10	C14	111.199

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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