CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-268.418639
Energy at 298.15K	-268.433516
HF Energy	-267.393771
Nuclear repulsion energy	269.591765

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3564	3375	0.28
2	A	3508	3322	1.98
3	A	3181	3013	36.18
4	A	3156	2989	41.00
5	A	3071	2908	0.36
6	A	3055	2894	44.09
7	A	1738	1646	27.09
8	A	1730	1639	42.36
9	A	1548	1466	15.34
10	A	1541	1460	8.14
11	A	1510	1430	0.40
12	A	1451	1374	15.75
13	A	1396	1322	4.89
14	A	1307	1237	6.41
15	A	1261	1194	19.43
16	A	1145	1084	9.94
17	A	1052	997	1.39
18	A	968	917	118.34
19	A	932	883	163.42
20	A	899	851	168.33
21	A	755	716	14.75
22	A	522	495	12.94
23	A	433	410	12.21
24	A	374	354	0.03
25	A	280	265	0.36
26	A	263	249	6.10
27	A	3665	3471	0.53
28	A	3605	3414	0.17
29	A	3177	3009	0.19
30	A	3154	2987	15.29
31	A	3112	2947	35.36
32	A	3067	2904	37.43
33	A	1531	1450	1.61
34	A	1519	1438	0.03
35	A	1450	1374	5.47
36	A	1427	1352	17.21
37	A	1382	1309	0.23
38	A	1214	1150	0.33
39	A	1091	1033	0.94
40	A	1021	967	0.42
41	A	971	920	0.37
42	A	874	827	0.15
43	A	461	437	1.74
44	A	362	343	13.34
45	A	319	302	10.24
46	A	280	265	81.44
47	A	227	215	0.13
48	A	114	108	2.80

Unscaled Zero Point Vibrational Energy (zpe) 37329.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 35354.7 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 MP2=FULL/6-311G*

A	B	C
0.14843	0.08590	0.08513

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.431	0.000
H2	1.473	-0.865	0.878
H3	1.473	-0.865	-0.878
N4	0.106	-2.154	0.000
H5	-0.482	-2.236	0.819
H6	-0.482	-2.236	-0.819
N7	0.896	1.595	0.000
H8	1.502	1.553	-0.815
H9	1.502	1.553	0.815
C10	0.814	-0.880	0.000
C11	-0.866	0.528	-1.250
C12	-0.866	0.528	1.250
H13	-0.251	0.459	-2.155
H14	-0.251	0.459	2.155
H15	-1.613	-0.268	1.286
H16	-1.613	-0.268	-1.286
H17	-1.384	1.489	-1.266
H18	-1.384	1.489	1.266

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1493	2.1493	2.5878	2.8318	2.8318	1.4685	2.0438	2.0438	1.5435	1.5237	1.5237	2.1694	2.1694	2.1785	2.1785	2.1537	2.1537
H2	2.1493		1.7563	2.0737	2.3886	2.9293	2.6743	2.9517	2.4186	1.0976	3.4550	2.7471	3.7310	2.5204	3.1695	3.8161	4.2779	3.7220
H3	2.1493	1.7563		2.0737	2.9293	2.3886	2.6743	2.4186	2.9517	1.0976	2.7471	3.4550	2.5204	3.7310	3.8161	3.1695	3.7220	4.2779
N4	2.5878	2.0737	2.0737		1.0116	1.0116	3.8312	4.0439	4.0439	1.4576	3.1150	3.1150	3.4055	3.4055	2.8583	2.8583	4.1350	4.1350
H5	2.8318	2.3886	2.9293	1.0116		1.6373	4.1529	4.5784	4.2771	2.0470	3.4741	2.8242	4.0194	3.0167	2.3179	3.0957	4.3632	3.8590
H6	2.8318	2.9293	2.3886	1.0116	1.6373		4.1529	4.2771	4.5784	2.0470	2.8242	3.4741	3.0167	4.0194	3.0957	2.3179	3.8590	4.3632
N7	1.4685	2.6743	2.6743	3.8312	4.1529	4.1529		1.0162	1.0162	2.4760	2.4093	2.4093	2.6926	2.6926	3.3795	3.3795	2.6108	2.6108
H8	2.0438	2.9517	2.4186	4.0439	4.5784	4.2771	1.0162		1.6301	2.6562	2.6161	3.3044	2.4627	3.6179	4.1753	3.6388	2.9219	3.5588
H9	2.0438	2.4186	2.9517	4.0439	4.2771	4.5784	1.0162	1.6301		2.6562	3.3044	2.6161	3.6179	2.4627	3.6388	4.1753	3.5588	2.9219
C10	1.5435	1.0976	1.0976	1.4576	2.0470	2.0470	2.4760	2.6562	2.6562		2.5235	2.5235	2.7513	2.7513	2.8146	2.8146	3.4712	3.4712
C11	1.5237	3.4550	2.7471	3.1150	3.4741	2.8242	2.4093	2.6161	3.3044	2.5235		2.5001	1.0958	3.4604	2.7611	1.0927	1.0919	2.7428
C12	1.5237	2.7471	3.4550	3.1150	2.8242	3.4741	2.4093	3.3044	2.6161	2.5235	2.5001		3.4604	1.0958	1.0927	2.7611	2.7428	1.0919
H13	2.1694	3.7310	2.5204	3.4055	4.0194	3.0167	2.6926	2.4627	3.6179	2.7513	1.0958	3.4604		4.3093	3.7710	1.7714	1.7707	3.7480
H14	2.1694	2.5204	3.7310	3.4055	3.0167	4.0194	2.6926	3.6179	2.4627	2.7513	3.4604	1.0958	4.3093		1.7714	3.7710	3.7480	1.7707
H15	2.1785	3.1695	3.8161	2.8583	2.3179	3.0957	3.3795	4.1753	3.6388	2.8146	2.7611	1.0927	3.7710	1.7714		2.5718	3.1067	1.7718
H16	2.1785	3.8161	3.1695	2.8583	3.0957	2.3179	3.3795	3.6388	4.1753	2.8146	1.0927	2.7611	1.7714	3.7710	2.5718		1.7718	3.1067
H17	2.1537	4.2779	3.7220	4.1350	4.3632	3.8590	2.6108	2.9219	3.5588	3.4712	1.0919	2.7428	1.7707	3.7480	3.1067	1.7718		2.5322
H18	2.1537	3.7220	4.2779	4.1350	3.8590	4.3632	2.6108	3.5588	2.9219	3.4712	2.7428	1.0919	3.7480	1.7707	1.7718	3.1067	2.5322

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	109.330	C1	N7	H9	109.330
C1	C10	H2	107.733	C1	C10	H3	107.733
C1	C10	N4	119.113	C1	C11	H13	110.768
C1	C11	H16	111.678	C1	C11	H17	109.752
C1	C12	H14	110.768	C1	C12	H15	111.678
C1	C12	H18	109.752	H2	C10	H3	106.268
H2	C10	N4	107.661	H3	C10	N4	107.661
H5	N4	H6	108.044	H5	N4	C10	110.698
H6	N4	C10	110.698	N7	C1	C10	110.551
N7	C1	C11	107.242	N7	C1	C12	107.242
H8	N7	H9	106.663	C10	C1	C11	110.718
C10	C1	C12	110.718	C11	C1	C12	110.253
H13	C11	H16	108.076	H13	C11	H17	108.069
H14	C12	H15	108.076	H14	C12	H18	108.069
H15	C12	H18	108.392	H16	C11	H17	108.392

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C4H12N2 (2-Methyl-1,2-propanediamine)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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