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	hartrees
Energy at 0K	-228.657430
Energy at 298.15K	-228.669820
Nuclear repulsion energy	196.993205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3476	0.38
2	A	3489	3455	1.23
3	A	3413	3380	1.53
4	A	3405	3372	2.89
5	A	3048	3019	19.02
6	A	3037	3007	24.21
7	A	2999	2970	26.51
8	A	2961	2932	25.45
9	A	2948	2920	34.09
10	A	2809	2782	95.06
11	A	1634	1618	4.46
12	A	1620	1605	95.30
13	A	1446	1432	6.45
14	A	1429	1416	11.22
15	A	1403	1389	1.85
16	A	1374	1361	2.73
17	A	1351	1338	10.70
18	A	1339	1326	22.62
19	A	1325	1312	10.03
20	A	1288	1275	2.43
21	A	1225	1213	2.25
22	A	1177	1165	0.40
23	A	1162	1151	7.46
24	A	1138	1127	15.10
25	A	1026	1016	10.37
26	A	1013	1003	2.16
27	A	939	930	6.06
28	A	869	861	63.28
29	A	856	848	35.20
30	A	799	792	100.17
31	A	751	744	203.07
32	A	496	492	8.72
33	A	463	459	23.55
34	A	389	385	65.52
35	A	359	356	2.56
36	A	254	252	4.88
37	A	233	230	13.99
38	A	208	206	57.05
39	A	123	121	13.72

Atom	x (Å)	y (Å)	z (Å)
N1	0.425	1.364	-0.210
H2	-0.384	1.867	0.168
H3	1.259	1.897	0.051
N4	-2.009	-0.143	0.008
H5	-2.097	0.713	-0.544
H6	-2.192	0.074	0.991
C7	-0.716	-0.746	-0.180
H8	-0.718	-1.755	0.273
H9	-0.561	-0.886	-1.266
C10	1.759	-0.633	-0.048
H11	1.788	-1.683	0.286
H12	1.857	-0.610	-1.146
H13	2.639	-0.123	0.380
C14	0.473	0.033	0.353
H15	0.401	0.031	1.470

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0245	1.0236	2.8706	2.6259	3.1550	2.3986	3.3567	2.6741	2.4071	3.3743	2.6124	2.7310	1.4457	2.1446
H2	1.0245		1.6474	2.5894	2.1846	2.6759	2.6566	3.6388	3.1090	3.2998	4.1631	3.5893	3.6248	2.0326	2.3841
H3	1.0236	1.6474		3.8524	3.6081	4.0145	3.3070	4.1586	3.5766	2.5804	3.6260	2.8416	2.4677	2.0451	2.4963
N4	2.8706	2.5894	3.8524		1.0225	1.0235	1.4390	2.0823	2.0663	3.8003	4.1066	4.0611	4.6624	2.5119	2.8244
H5	2.6259	2.1846	3.6081	1.0225		1.6654	2.0422	2.9434	2.3319	4.1147	4.6394	4.2127	4.8969	2.8059	3.2810
H6	3.1550	2.6759	4.0145	1.0235	1.6654		2.0551	2.4566	2.9454	4.1466	4.4078	4.6294	4.8734	2.7410	2.6380
C7	2.3986	2.6566	3.3070	1.4390	2.0422	2.0551		1.1063	1.1060	2.4811	2.7135	2.7514	3.4573	1.5177	2.1382
H8	3.3567	3.6388	4.1586	2.0823	2.9434	2.4566	1.1063		1.7747	2.7386	2.5071	3.1553	3.7340	2.1499	2.4234
H9	2.6741	3.1090	3.5766	2.0663	2.3319	2.9454	1.1060	1.7747		2.6331	2.9259	2.4367	3.6785	2.1295	3.0416
C10	2.4071	3.2998	2.5804	3.8003	4.1147	4.1466	2.4811	2.7386	2.6331		1.1020	1.1031	1.1029	1.5028	2.1417
H11	3.3743	4.1631	3.6260	4.1066	4.6394	4.4078	2.7135	2.5071	2.9259	1.1020		1.7903	1.7795	2.1628	2.5022
H12	2.6124	3.5893	2.8416	4.0611	4.2127	4.6294	2.7514	3.1553	2.4367	1.1031	1.7903		1.7828	2.1391	3.0615
H13	2.7310	3.6248	2.4677	4.6624	4.8969	4.8734	3.4573	3.7340	3.6785	1.1029	1.7795	1.7828		2.1713	2.4933
C14	1.4457	2.0326	2.0451	2.5119	2.8059	2.7410	1.5177	2.1499	2.1295	1.5028	2.1628	2.1391	2.1713		1.1193
H15	2.1446	2.3841	2.4963	2.8244	3.2810	2.6380	2.1382	2.4234	3.0416	2.1417	2.5022	3.0615	2.4933	1.1193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.050	N1	C14	C10	109.432
N1	C14	H15	112.842	H2	N1	H3	107.098
H2	N1	C14	109.562	H3	N1	C14	110.668
N4	C7	H8	109.089	N4	C7	H9	107.844
N4	C7	C14	116.301	H5	N4	H6	108.978
H5	N4	C7	110.987	H6	N4	C7	112.035
C7	C14	C10	110.457	C7	C14	H15	107.392
H8	C7	H9	106.677	H8	C7	C14	109.030
H9	C7	C14	107.476	C10	C14	H15	108.650
H11	C10	H12	108.567	H11	C10	H13	107.620
H11	C10	C14	111.336	H12	C10	H13	107.838
H12	C10	C14	109.387	H13	C10	C14	111.969

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

using model chemistry: SVWN/6-311G*

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
1	N	-0.745
2	H	0.307
3	H	0.336
4	N	-0.735
5	H	0.328
6	H	0.320
7	C	-0.323
8	H	0.235
9	H	0.241
10	C	-0.709
11	H	0.239
12	H	0.247
13	H	0.236
14	C	-0.175
15	H	0.198

	x	y	z	Total
	0.851	1.309	1.685	2.297
CHELPG
AIM
ESP

	x	y	z
x	8.688	-0.213	-0.078
y	-0.213	8.056	0.001
z	-0.078	0.001	7.127

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/6-311G*

States and conformations

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