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	hartrees
Energy at 0K	-228.399800
Energy at 298.15K	-228.412644
Nuclear repulsion energy	196.120471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3812	3469	1.77
2	A	3802	3460	0.83
3	A	3729	3394	0.07
4	A	3723	3388	0.59
5	A	3224	2934	66.07
6	A	3208	2920	52.77
7	A	3204	2916	22.20
8	A	3166	2881	55.05
9	A	3153	2870	21.86
10	A	3057	2782	83.99
11	A	1796	1635	16.10
12	A	1788	1627	51.34
13	A	1618	1473	1.87
14	A	1612	1467	5.71
15	A	1605	1461	0.15
16	A	1554	1414	0.29
17	A	1535	1397	13.49
18	A	1515	1379	10.60
19	A	1492	1358	4.76
20	A	1462	1330	10.80
21	A	1362	1240	0.79
22	A	1304	1187	5.81
23	A	1258	1145	9.27
24	A	1179	1073	23.53
25	A	1128	1027	12.41
26	A	1090	992	2.84
27	A	1021	929	4.82
28	A	969	882	58.27
29	A	942	857	120.55
30	A	912	830	96.41
31	A	844	768	79.28
32	A	524	477	0.23
33	A	502	457	17.18
34	A	396	360	0.89
35	A	354	322	47.72
36	A	280	255	10.61
37	A	260	236	20.44
38	A	235	214	23.42
39	A	132	121	3.79

Atom	x (Å)	y (Å)	z (Å)
N1	0.508	1.383	-0.213
H2	-0.246	1.937	0.134
H3	1.352	1.846	0.050
N4	-2.047	-0.125	0.038
H5	-2.164	0.742	-0.441
H6	-2.198	0.030	1.012
C7	-0.748	-0.714	-0.226
H8	-0.749	-1.721	0.178
H9	-0.636	-0.801	-1.300
C10	1.753	-0.694	-0.023
H11	1.743	-1.709	0.357
H12	1.884	-0.730	-1.098
H13	2.614	-0.191	0.404
C14	0.463	0.032	0.333
H15	0.371	0.043	1.422

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		0.9975	0.9981	2.9773	2.7574	3.2639	2.4443	3.3712	2.6945	2.4294	3.3785	2.6726	2.7008	1.4573	2.1178
H2	0.9975		1.6024	2.7399	2.3327	2.8673	2.7224	3.6929	3.1157	3.3082	4.1599	3.6288	3.5750	2.0423	2.3719
H3	0.9981	1.6024		3.9293	3.7182	4.1020	3.3227	4.1415	3.5751	2.5731	3.5903	2.8700	2.4225	2.0396	2.4686
N4	2.9773	2.7399	3.9293		0.9968	0.9982	1.4508	2.0626	2.0594	3.8428	4.1208	4.1369	4.6759	2.5325	2.7913
H5	2.7574	2.3327	3.7182	0.9968		1.6187	2.0423	2.9072	2.3356	4.1928	4.6812	4.3576	4.9411	2.8293	3.2226
H6	3.2639	2.8673	4.1020	0.9982	1.6187		2.0468	2.4214	2.9122	4.1477	4.3575	4.6580	4.8551	2.7467	2.6014
C7	2.4443	2.7224	3.3227	1.4508	2.0423	2.0468		1.0849	1.0838	2.5089	2.7453	2.7732	3.4600	1.5283	2.1309
H8	3.3712	3.6929	4.1415	2.0626	2.9072	2.4214	1.0849		1.7448	2.7109	2.4981	3.0890	3.7007	2.1367	2.4317
H9	2.6945	3.1157	3.5751	2.0594	2.3356	2.9122	1.0838	1.7448		2.7106	3.0383	2.5291	3.7195	2.1371	3.0226
C10	2.4294	3.3082	2.5731	3.8428	4.1928	4.1477	2.5089	2.7109	2.7106		1.0838	1.0839	1.0849	1.5222	2.1308
H11	3.3785	4.1599	3.5903	4.1208	4.6812	4.3575	2.7453	2.4981	3.0383	1.0838		1.7599	1.7507	2.1616	2.4676
H12	2.6726	3.6288	2.8700	4.1369	4.3576	4.6580	2.7732	3.0890	2.5291	1.0839	1.7599		1.7544	2.1556	3.0394
H13	2.7008	3.5750	2.4225	4.6759	4.9411	4.8551	3.4600	3.7007	3.7195	1.0849	1.7507	1.7544		2.1634	2.4741
C14	1.4573	2.0423	2.0396	2.5325	2.8293	2.7467	1.5283	2.1367	2.1371	1.5222	2.1616	2.1556	2.1634		1.0934
H15	2.1178	2.3719	2.4686	2.7913	3.2226	2.6014	2.1309	2.4317	3.0226	2.1308	2.4676	3.0394	2.4741	1.0934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.892	N1	C14	C10	109.231
N1	C14	H15	111.458	H2	N1	H3	106.827
H2	N1	C14	111.223	H3	N1	C14	110.946
N4	C7	H8	107.998	N4	C7	H9	107.802
N4	C7	C14	116.420	H5	N4	H6	108.463
H5	N4	C7	111.767	H6	N4	C7	112.066
C7	C14	C10	110.669	C7	C14	H15	107.585
H8	C7	H9	107.132	H8	C7	C14	108.517
H9	C7	C14	108.609	C10	C14	H15	107.985
H11	C10	H12	108.564	H11	C10	H13	107.665
H11	C10	C14	110.976	H12	C10	H13	107.986
H12	C10	C14	110.485	H13	C10	C14	111.051

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

using model chemistry: HF/cc-pVTZ

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	AIM	ESP
1	N	-0.394	-0.947	-1.191	-0.938
2	H	0.131	0.301	0.355	0.300
3	H	0.142	0.355	0.360	0.359
4	N	-0.403	-1.006	-1.197	-1.018
5	H	0.148	0.373	0.366	0.383
6	H	0.137	0.340	0.356	0.346
7	C	-0.044	0.464	0.605	0.433
8	H	0.093	-0.050	-0.063	-0.032
9	H	0.095	-0.029	-0.044	-0.013
10	C	-0.305	-0.392	0.161	-0.448
11	H	0.092	0.059	-0.058	0.075
12	H	0.101	0.097	-0.043	0.116
13	H	0.093	0.115	-0.067	0.131
14	C	0.042	0.379	0.548	0.347
15	H	0.073	-0.059	-0.104	-0.040

	x	y	z	Total
	0.931	0.996	1.652	2.142
CHELPG
AIM	-0.464	0.633	-0.116	0.793
ESP	0.929	0.990	1.607	2.104

	x	y	z
x	8.133	-0.207	-0.080
y	-0.207	7.521	-0.011
z	-0.080	-0.011	6.728

<r²>	143.173
(<r²>)^1/2	11.965

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

using model chemistry: HF/cc-pVTZ

States and conformations

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