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	hartrees
Energy at 0K	-227.526177
Energy at 298.15K	-227.538716
HF Energy	-227.035383
Nuclear repulsion energy	193.335053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3549	3388	0.29
2	A	3514	3354	1.45
3	A	3435	3279	1.59
4	A	3415	3260	3.76
5	A	3172	3027	25.28
6	A	3151	3007	18.47
7	A	3148	3005	25.66
8	A	3088	2947	31.99
9	A	3079	2939	14.82
10	A	2972	2837	69.37
11	A	1751	1671	2.24
12	A	1744	1664	42.86
13	A	1605	1532	4.71
14	A	1592	1520	4.19
15	A	1564	1493	1.17
16	A	1484	1417	9.10
17	A	1453	1387	3.95
18	A	1448	1382	7.47
19	A	1421	1356	5.64
20	A	1397	1333	6.84
21	A	1312	1252	0.98
22	A	1252	1195	3.66
23	A	1183	1129	0.33
24	A	1100	1050	7.04
25	A	1082	1032	5.61
26	A	1042	995	3.33
27	A	966	922	13.09
28	A	916	874	11.36
29	A	868	828	91.55
30	A	798	762	102.84
31	A	743	709	207.20
32	A	497	475	2.88
33	A	467	446	30.97
34	A	385	367	62.65
35	A	371	355	2.68
36	A	262	250	4.64
37	A	251	240	5.12
38	A	225	215	78.92
39	A	112	107	11.60

Atom	x (Å)	y (Å)	z (Å)
N1	0.456	1.397	-0.208
H2	-0.364	1.909	0.129
H3	1.299	1.918	0.055
N4	-2.066	-0.138	0.024
H5	-2.168	0.736	-0.495
H6	-2.244	0.014	1.020
C7	-0.728	-0.753	-0.217
H8	-0.738	-1.770	0.191
H9	-0.585	-0.810	-1.301
C10	1.800	-0.658	-0.042
H11	1.822	-1.701	0.293
H12	1.884	-0.622	-1.133
H13	2.660	-0.135	0.394
C14	0.479	0.018	0.370
H15	0.394	0.002	1.473

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0244	1.0251	2.9617	2.7218	3.2729	2.4548	3.4085	2.6736	2.4615	3.4227	2.6402	2.7507	1.4961	2.1857
H2	1.0244		1.6649	2.6636	2.2403	2.8135	2.7086	3.6984	3.0798	3.3623	4.2233	3.6130	3.6597	2.0847	2.4528
H3	1.0251	1.6649		3.9433	3.7043	4.1360	3.3643	4.2155	3.5818	2.6267	3.6645	2.8648	2.4867	2.0937	2.5495
N4	2.9617	2.6636	3.9433		1.0216	1.0231	1.4916	2.1111	2.0977	3.9016	4.1988	4.1441	4.7399	2.5730	2.8588
H5	2.7218	2.2403	3.7043	1.0216		1.6799	2.0899	2.9665	2.3554	4.2308	4.7416	4.3214	4.9860	2.8764	3.3136
H6	3.2729	2.8135	4.1360	1.0231	1.6799		2.1011	2.4774	2.9693	4.2347	4.4717	4.6985	4.9452	2.7992	2.6766
C7	2.4548	2.7086	3.3643	1.4916	2.0899	2.1011		1.0965	1.0945	2.5365	2.7683	2.7712	3.4978	1.5481	2.1655
H8	3.4085	3.6984	4.2155	2.1111	2.9665	2.4774	1.0965		1.7812	2.7806	2.5624	3.1534	3.7756	2.1699	2.4631
H9	2.6736	3.0798	3.5818	2.0977	2.3554	2.9693	1.0945	1.7812		2.7011	3.0212	2.4816	3.7222	2.1468	3.0520
C10	2.4615	3.3623	2.6267	3.9016	4.2308	4.2347	2.5365	2.7806	2.7011		1.0955	1.0943	1.0966	1.5403	2.1702
H11	3.4227	4.2233	3.6645	4.1988	4.7416	4.4717	2.7683	2.5624	3.0212	1.0955		1.7892	1.7785	2.1822	2.5161
H12	2.6402	3.6130	2.8648	4.1441	4.3214	4.6985	2.7712	3.1534	2.4816	1.0943	1.7892		1.7806	2.1544	3.0660
H13	2.7507	3.6597	2.4867	4.7399	4.9860	4.9452	3.4978	3.7756	3.7222	1.0966	1.7785	1.7806		2.1860	2.5129
C14	1.4961	2.0847	2.0937	2.5730	2.8764	2.7992	1.5481	2.1699	2.1468	1.5403	2.1822	2.1544	2.1860		1.1066
H15	2.1857	2.4528	2.5495	2.8588	3.3136	2.6766	2.1655	2.4631	3.0520	2.1702	2.5161	3.0660	2.5129	1.1066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	107.473	N1	C14	C10	108.312
N1	C14	H15	113.392	H2	N1	H3	108.658
H2	N1	C14	110.199	H3	N1	C14	110.903
N4	C7	H8	108.342	N4	C7	H9	107.418
N4	C7	C14	115.645	H5	N4	H6	110.496
H5	N4	C7	111.135	H6	N4	C7	111.989
C7	C14	C10	110.433	C7	C14	H15	108.164
H8	C7	H9	108.770	H8	C7	C14	109.076
H9	C7	C14	107.412	C10	C14	H15	109.058
H11	C10	H12	109.580	H11	C10	H13	108.452
H11	C10	C14	110.639	H12	C10	H13	108.728
H12	C10	C14	108.537	H13	C10	C14	110.877

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

using model chemistry: MP2/3-21G

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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Number	Element	Mulliken	ESP
1	N	-0.660	-0.969
2	H	0.250	0.342
3	H	0.263	0.371
4	N	-0.674	-0.997
5	H	0.269	0.381
6	H	0.259	0.365
7	C	-0.166	0.232
8	H	0.181	0.012
9	H	0.203	0.041
10	C	-0.519	-0.547
11	H	0.179	0.110
12	H	0.199	0.149
13	H	0.174	0.152
14	C	-0.108	0.387
15	H	0.149	-0.029

	x	y	z	Total
	0.999	1.293	1.813	2.441
CHELPG
AIM
ESP	0.978	1.301	1.791	2.420

	x	y	z
x	6.807	-0.298	-0.169
y	-0.298	6.360	-0.201
z	-0.169	-0.201	5.518

<r²>	145.865
(<r²>)^1/2	12.077

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

using model chemistry: MP2/3-21G

States and conformations

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