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	hartrees
Energy at 0K	-229.798487
Energy at 298.15K	-229.810991
Nuclear repulsion energy	195.319812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3597	3463	0.15
2	A	3579	3445	0.59
3	A	3506	3375	3.79
4	A	3504	3373	2.34
5	A	3117	3001	37.21
6	A	3100	2985	38.72
7	A	3084	2969	29.85
8	A	3037	2924	54.06
9	A	3031	2918	18.88
10	A	2908	2800	92.74
11	A	1715	1651	11.90
12	A	1703	1640	69.14
13	A	1514	1458	4.92
14	A	1503	1447	7.13
15	A	1481	1425	1.44
16	A	1425	1372	2.25
17	A	1413	1361	12.35
18	A	1407	1354	4.64
19	A	1382	1330	11.29
20	A	1347	1297	7.13
21	A	1274	1227	1.17
22	A	1217	1171	4.75
23	A	1175	1131	5.17
24	A	1123	1081	13.02
25	A	1059	1019	13.43
26	A	1029	990	0.96
27	A	961	926	11.42
28	A	912	878	88.37
29	A	886	853	98.42
30	A	845	814	95.71
31	A	796	767	91.60
32	A	494	475	2.98
33	A	469	451	23.83
34	A	373	359	57.04
35	A	366	352	1.09
36	A	255	246	6.01
37	A	240	231	24.92
38	A	218	210	38.23
39	A	121	116	7.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.477	1.384	-0.218
H2	-0.293	1.918	0.172
H3	1.325	1.870	0.057
N4	-2.050	-0.133	0.022
H5	-2.138	0.735	-0.494
H6	-2.199	0.070	1.005
C7	-0.741	-0.732	-0.201
H8	-0.748	-1.739	0.231
H9	-0.614	-0.851	-1.283
C10	1.766	-0.674	-0.035
H11	1.771	-1.709	0.319
H12	1.889	-0.679	-1.123
H13	2.638	-0.174	0.398
C14	0.472	0.032	0.344
H15	0.394	0.040	1.449

	N1	H2	H3	N4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14	H15
N1		1.0147	1.0148	2.9573	2.7087	3.2223	2.4414	3.3852	2.7052	2.4350	3.3953	2.6582	2.7347	1.4643	2.1429
H2	1.0147		1.6221	2.7048	2.2910	2.7820	2.7127	3.6857	3.1439	3.3160	4.1749	3.6299	3.6077	2.0421	2.3718
H3	1.0148	1.6221		3.9242	3.6854	4.0683	3.3317	4.1655	3.5990	2.5830	3.6155	2.8643	2.4531	2.0458	2.4798
N4	2.9573	2.7048	3.9242		1.0133	1.0146	1.4564	2.0780	2.0689	3.8543	4.1436	4.1377	4.7035	2.5480	2.8350
H5	2.7087	2.2910	3.6854	1.0133		1.6404	2.0461	2.9287	2.3364	4.1754	4.6808	4.3136	4.9432	2.8300	3.2659
H6	3.2223	2.7820	4.0683	1.0146	1.6404		2.0551	2.4451	2.9317	4.1660	4.4040	4.6686	4.8813	2.7522	2.6307
C7	2.4414	2.7127	3.3317	1.4564	2.0461	2.0551		1.0967	1.0955	2.5131	2.7451	2.7869	3.4773	1.5337	2.1461
H8	3.3852	3.6857	4.1655	2.0780	2.9287	2.4451	1.0967		1.7607	2.7436	2.5209	3.1481	3.7348	2.1541	2.4399
H9	2.7052	3.1439	3.5990	2.0689	2.3364	2.9317	1.0955	1.7607		2.6926	2.9981	2.5135	3.7231	2.1458	3.0446
C10	2.4350	3.3160	2.5830	3.8543	4.1754	4.1660	2.5131	2.7436	2.6926		1.0938	1.0941	1.0952	1.5215	2.1434
H11	3.3953	4.1749	3.6155	4.1436	4.6808	4.4040	2.7451	2.5209	2.9981	1.0938		1.7755	1.7648	2.1718	2.4960
H12	2.6582	3.6299	2.8643	4.1377	4.3136	4.6686	2.7869	3.1481	2.5135	1.0941	1.7755		1.7694	2.1589	3.0598
H13	2.7347	3.6077	2.4531	4.7035	4.9432	4.8813	3.4773	3.7348	3.7231	1.0952	1.7648	1.7694		2.1765	2.4872
C14	1.4643	2.0421	2.0458	2.5480	2.8300	2.7522	1.5337	2.1541	2.1458	1.5215	2.1718	2.1589	2.1765		1.1078
H15	2.1429	2.3718	2.4798	2.8350	3.2659	2.6307	2.1461	2.4399	3.0446	2.1434	2.4960	3.0598	2.4872	1.1078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C14	C7	109.024	N1	C14	C10	109.270
N1	C14	H15	112.102	H2	N1	H3	106.119
H2	N1	C14	109.592	H3	N1	C14	109.896
N4	C7	H8	108.136	N4	C7	H9	107.487
N4	C7	C14	116.867	H5	N4	H6	107.984
H5	N4	C7	110.603	H6	N4	C7	111.280
C7	C14	C10	110.681	C7	C14	H15	107.576
H8	C7	H9	106.865	H8	C7	C14	108.821
H9	C7	C14	108.239	C10	C14	H15	108.184
H11	C10	H12	108.481	H11	C10	H13	107.456
H11	C10	C14	111.228	H12	C10	H13	107.835
H12	C10	C14	110.187	H13	C10	C14	111.520

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

using model chemistry: B3PW91/6-311G*

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	-0.762
2	H	0.306
3	H	0.326
4	N	-0.755
5	H	0.321
6	H	0.310
7	C	-0.249
8	H	0.214
9	H	0.222
10	C	-0.651
11	H	0.220
12	H	0.229
13	H	0.215
14	C	-0.124
15	H	0.177

	x	y	z	Total
	0.985	1.201	1.769	2.354
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>	143.559
(<r²>)^1/2	11.982

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

using model chemistry: B3PW91/6-311G*

States and conformations

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