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	hartrees
Energy at 0K	-229.770306
Energy at 298.15K	-229.782847
Nuclear repulsion energy	195.530862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3429	0.05
2	A	3603	3417	0.30
3	A	3517	3336	2.07
4	A	3516	3334	0.91
5	A	3161	2998	27.73
6	A	3145	2982	31.57
7	A	3125	2964	27.90
8	A	3074	2915	45.15
9	A	3069	2910	17.53
10	A	2940	2788	88.97
11	A	1709	1620	4.51
12	A	1697	1610	62.62
13	A	1535	1456	3.12
14	A	1523	1445	5.49
15	A	1506	1428	0.82
16	A	1448	1373	3.21
17	A	1434	1360	14.09
18	A	1421	1348	4.47
19	A	1400	1328	9.82
20	A	1363	1293	10.48
21	A	1286	1220	1.13
22	A	1228	1165	5.47
23	A	1194	1132	5.83
24	A	1142	1083	11.38
25	A	1069	1013	13.81
26	A	1042	988	1.38
27	A	976	925	11.83
28	A	926	879	112.31
29	A	902	856	90.06
30	A	858	814	86.88
31	A	813	771	71.62
32	A	498	473	3.18
33	A	474	450	24.65
34	A	373	354	57.96
35	A	368	349	1.36
36	A	258	245	7.60
37	A	247	234	36.86
38	A	225	213	26.93
39	A	121	115	6.67

Atom	x (Å)	y (Å)	z (Å)
N1	0.473	1.382	-0.219
H2	-0.305	1.910	0.165
H3	1.313	1.874	0.070
N4	-2.046	-0.135	0.022
H5	-2.120	0.741	-0.486
H6	-2.185	0.071	1.007
C7	-0.739	-0.733	-0.202
H8	-0.744	-1.739	0.235
H9	-0.612	-0.852	-1.284
C10	1.766	-0.670	-0.036
H11	1.771	-1.703	0.326
H12	1.883	-0.681	-1.124
H13	2.637	-0.163	0.393
C14	0.471	0.033	0.344
H15	0.392	0.037	1.448

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0158	1.0160	2.9503	2.6843	3.2075	2.4376	3.3804	2.7013	2.4324	3.3910	2.6570	2.7285	1.4613	2.1439
H2	1.0158		1.6212	2.6895	2.2548	2.7617	2.7034	3.6761	3.1334	3.3148	4.1704	3.6276	3.6065	2.0390	2.3754
H3	1.0160	1.6212		3.9145	3.6578	4.0456	3.3292	4.1612	3.6012	2.5869	3.6155	2.8774	2.4512	2.0428	2.4744
N4	2.9503	2.6895	3.9145		1.0148	1.0161	1.4547	2.0771	2.0678	3.8501	4.1385	4.1289	4.6981	2.5436	2.8304
H5	2.6843	2.2548	3.6578	1.0148		1.6376	2.0395	2.9262	2.3340	4.1587	4.6665	4.2954	4.9214	2.8114	3.2478
H6	3.2075	2.7617	4.0456	1.0161	1.6376		2.0491	2.4391	2.9281	4.1532	4.3894	4.6534	4.8669	2.7383	2.6151
C7	2.4376	2.7034	3.3292	1.4547	2.0395	2.0491		1.0967	1.0956	2.5115	2.7429	2.7799	3.4753	1.5330	2.1440
H8	3.3804	3.6761	4.1612	2.0771	2.9262	2.4391	1.0967		1.7635	2.7415	2.5177	3.1411	3.7338	2.1518	2.4329
H9	2.7013	3.1334	3.6012	2.0678	2.3340	2.9281	1.0956	1.7635		2.6912	2.9992	2.5054	3.7201	2.1456	3.0433
C10	2.4324	3.3148	2.5869	3.8501	4.1587	4.1532	2.5115	2.7415	2.6912		1.0942	1.0944	1.0954	1.5216	2.1428
H11	3.3910	4.1704	3.6155	4.1385	4.6665	4.3894	2.7429	2.5177	2.9992	1.0942		1.7776	1.7676	2.1691	2.4881
H12	2.6570	3.6276	2.8774	4.1289	4.2954	4.6534	2.7799	3.1411	2.5054	1.0944	1.7776		1.7714	2.1577	3.0586
H13	2.7285	3.6065	2.4512	4.6981	4.9214	4.8669	3.4753	3.7338	3.7201	1.0954	1.7676	1.7714		2.1752	2.4889
C14	1.4613	2.0390	2.0428	2.5436	2.8114	2.7383	1.5330	2.1518	2.1456	1.5216	2.1691	2.1577	2.1752		1.1077
H15	2.1439	2.3754	2.4744	2.8304	3.2478	2.6151	2.1440	2.4329	3.0433	2.1428	2.4881	3.0586	2.4889	1.1077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	108.969	N1	C14	C10	109.245
N1	C14	H15	112.402	H2	N1	H3	105.858
H2	N1	C14	109.477	H3	N1	C14	109.785
N4	C7	H8	108.180	N4	C7	H9	107.510
N4	C7	C14	116.697	H5	N4	H6	107.475
H5	N4	C7	110.077	H6	N4	C7	110.804
C7	C14	C10	110.612	C7	C14	H15	107.472
H8	C7	H9	107.108	H8	C7	C14	108.687
H9	C7	C14	108.271	C10	C14	H15	108.135
H11	C10	H12	108.628	H11	C10	H13	107.660
H11	C10	C14	110.989	H12	C10	H13	107.982
H12	C10	C14	110.071	H13	C10	C14	111.403

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

using model chemistry: mPW1PW91/6-31G*

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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Number	Element	Mulliken
1	N	-0.755
2	H	0.303
3	H	0.317
4	N	-0.756
5	H	0.321
6	H	0.309
7	C	-0.174
8	H	0.163
9	H	0.177
10	C	-0.521
11	H	0.172
12	H	0.185
13	H	0.164
14	C	-0.031
15	H	0.128

	x	y	z	Total
	1.030	1.208	1.771	2.379
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	142.831
(<r²>)^1/2	11.951

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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