CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-269.184823
Energy at 298.15K	-269.199310
HF Energy	-269.184823
Nuclear repulsion energy	268.141167

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3347	0.76
2	A'	3431	3311	3.71
3	A'	3117	3008	48.18
4	A'	3091	2982	57.69
5	A'	3024	2918	1.64
6	A'	3002	2896	49.57
7	A'	1665	1607	13.70
8	A'	1657	1599	22.55
9	A'	1517	1464	6.54
10	A'	1509	1456	3.88
11	A'	1481	1429	0.48
12	A'	1417	1367	8.02
13	A'	1364	1316	9.30
14	A'	1256	1212	7.52
15	A'	1211	1169	23.80
16	A'	1098	1060	8.44
17	A'	1022	986	3.92
18	A'	931	898	156.44
19	A'	894	863	51.19
20	A'	862	832	159.24
21	A'	723	698	9.00
22	A'	493	476	8.57
23	A'	402	388	9.65
24	A'	340	328	0.06
25	A'	245	236	4.85
26	A'	238	229	0.38
27	A"	3551	3427	0.07
28	A"	3511	3388	1.79
29	A"	3113	3004	0.77
30	A"	3088	2980	15.32
31	A"	3045	2938	41.79
32	A"	3019	2913	47.95
33	A"	1501	1448	0.21
34	A"	1491	1439	0.10
35	A"	1410	1360	2.34
36	A"	1392	1343	5.79
37	A"	1343	1296	0.39
38	A"	1178	1137	0.38
39	A"	1048	1011	1.08
40	A"	991	956	0.96
41	A"	934	901	0.16
42	A"	849	819	0.14
43	A"	430	415	1.76
44	A"	335	323	18.10
45	A"	299	288	0.73
46	A"	274	265	61.25
47	A"	200	193	0.74
48	A"	113	109	1.19

Unscaled Zero Point Vibrational Energy (zpe) 36282.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 35012.9 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-31G(2df,p)

A	B	C
0.14651	0.08493	0.08417

See section I.F.4 to change rotational constant units

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.373	0.227	0.000
H2	1.512	0.811	0.880
H3	1.512	0.811	-0.880
N4	1.907	-1.030	0.000
H5	1.646	-1.581	0.813
H6	1.646	-1.581	-0.813
N7	-0.905	1.603	0.000
H8	-0.536	2.100	-0.811
H9	-0.536	2.100	0.811
C10	1.183	0.242	0.000
C11	-0.905	-0.469	-1.259
C12	-0.905	-0.469	1.259
H13	-0.548	0.037	-2.165
H14	-0.548	0.037	2.165
H15	-0.577	-1.513	1.304
H16	-0.577	-1.513	-1.304
H17	-1.999	-0.450	-1.269
H18	-1.999	-0.450	1.269

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1614	2.1614	2.6034	2.8293	2.8293	1.4762	2.0476	2.0476	1.5557	1.5336	1.5336	2.1800	2.1800	2.1838	2.1838	2.1705	2.1705
H2	2.1614		1.7607	2.0785	2.3971	2.9344	2.6924	2.9524	2.4210	1.0992	3.4728	2.7618	3.7573	2.5484	3.1537	3.8130	4.3056	3.7510
H3	2.1614	1.7607		2.0785	2.9344	2.3971	2.6924	2.4210	2.9524	1.0992	2.7618	3.4728	2.5484	3.7573	3.8130	3.1537	3.7510	4.3056
N4	2.6034	2.0785	2.0785		1.0169	1.0169	3.8529	4.0522	4.0522	1.4634	3.1320	3.1320	3.4427	3.4427	2.8469	2.8469	4.1478	4.1478
H5	2.8293	2.3971	2.9344	1.0169		1.6267	4.1608	4.5769	4.2790	2.0492	3.4697	2.8184	4.0373	3.0425	2.2770	3.0706	4.3473	3.8432
H6	2.8293	2.9344	2.3971	1.0169	1.6267		4.1608	4.2790	4.5769	2.0492	2.8184	3.4697	3.0425	4.0373	3.0706	2.2770	3.8432	4.3473
N7	1.4762	2.6924	2.6924	3.8529	4.1608	4.1608		1.0200	1.0200	2.4929	2.4248	2.4248	2.6958	2.6958	3.3944	3.3944	2.6498	2.6498
H8	2.0476	2.9524	2.4210	4.0522	4.5769	4.2790	1.0200		1.6219	2.6577	2.6335	3.3194	2.4673	3.6207	4.1866	3.6464	2.9748	3.6008
H9	2.0476	2.4210	2.9524	4.0522	4.2790	4.5769	1.0200	1.6219		2.6577	3.3194	2.6335	3.6207	2.4673	3.6464	4.1866	3.6008	2.9748
C10	1.5557	1.0992	1.0992	1.4634	2.0492	2.0492	2.4929	2.6577	2.6577		2.5395	2.5395	2.7790	2.7790	2.8063	2.8063	3.4943	3.4943
C11	1.5336	3.4728	2.7618	3.1320	3.4697	2.8184	2.4248	2.6335	3.3194	2.5395		2.5176	1.0974	3.4791	2.7871	1.0954	1.0937	2.7542
C12	1.5336	2.7618	3.4728	3.1320	2.8184	3.4697	2.4248	3.3194	2.6335	2.5395	2.5176		3.4791	1.0974	1.0954	2.7871	2.7542	1.0937
H13	2.1800	3.7573	2.5484	3.4427	4.0373	3.0425	2.6958	2.4673	3.6207	2.7790	1.0974	3.4791		4.3294	3.7997	1.7729	1.7732	3.7593
H14	2.1800	2.5484	3.7573	3.4427	3.0425	4.0373	2.6958	3.6207	2.4673	2.7790	3.4791	1.0974	4.3294		1.7729	3.7997	3.7593	1.7732
H15	2.1838	3.1537	3.8130	2.8469	2.2770	3.0706	3.3944	4.1866	3.6464	2.8063	2.7871	1.0954	3.7997	1.7729		2.6088	3.1265	1.7760
H16	2.1838	3.8130	3.1537	2.8469	3.0706	2.2770	3.3944	3.6464	4.1866	2.8063	1.0954	2.7871	1.7729	3.7997	2.6088		1.7760	3.1265
H17	2.1705	4.3056	3.7510	4.1478	4.3473	3.8432	2.6498	2.9748	3.6008	3.4943	1.0937	2.7542	1.7732	3.7593	3.1265	1.7760		2.5380
H18	2.1705	3.7510	4.3056	4.1478	3.8432	4.3473	2.6498	3.6008	2.9748	3.4943	2.7542	1.0937	3.7593	1.7732	1.7760	3.1265	2.5380

picture of 2-Methyl-1,2-propanediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N7	H8	108.852	C1	N7	H9	108.852
C1	C10	H2	107.763	C1	C10	H3	107.763
C1	C10	N4	119.125	C1	C11	H13	110.818
C1	C11	H16	111.241	C1	C11	H17	110.287
C1	C12	H14	110.818	C1	C12	H15	111.241
C1	C12	H18	110.287	H2	C10	H3	106.439
H2	C10	N4	107.552	H3	C10	N4	107.552
H5	N4	H6	106.225	H5	N4	C10	110.111
H6	N4	C10	110.111	N7	C1	C10	110.587
N7	C1	C11	107.329	N7	C1	C12	107.329
H8	N7	H9	105.322	C10	C1	C11	110.579
C10	C1	C12	110.579	C11	C1	C12	110.336
H13	C11	H16	107.899	H13	C11	H17	108.044
H14	C12	H15	107.899	H14	C12	H18	108.044
H15	C12	H18	108.443	H16	C11	H17	108.443

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₄H₁₂N₂ (2-Methyl-1,2-propanediamine)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for C4H12N2 (2-Methyl-1,2-propanediamine)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₁₂N₂ (2-Methyl-1,2-propanediamine)