CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-268.807765
Energy at 298.15K	-268.822568
HF Energy	-268.524657
Nuclear repulsion energy	268.588759

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3328	0.37
2	A'	3461	3285	2.53
3	A'	3171	3010	40.77
4	A'	3143	2983	52.19
5	A'	3075	2918	0.67
6	A'	3052	2897	44.69
7	A'	1717	1630	18.34
8	A'	1710	1623	30.08
9	A'	1558	1479	8.89
10	A'	1551	1472	4.61
11	A'	1523	1446	0.55
12	A'	1462	1388	9.78
13	A'	1405	1333	8.68
14	A'	1296	1230	8.02
15	A'	1252	1188	25.57
16	A'	1126	1069	7.95
17	A'	1046	993	1.66
18	A'	955	907	173.20
19	A'	924	877	102.04
20	A'	892	847	152.46
21	A'	742	705	10.28
22	A'	518	492	12.34
23	A'	429	407	11.02
24	A'	367	348	0.10
25	A'	265	251	0.53
26	A'	262	249	5.72
27	A"	3599	3416	0.01
28	A"	3552	3372	1.35
29	A"	3166	3005	0.77
30	A"	3140	2980	15.15
31	A"	3098	2940	41.53
32	A"	3069	2913	37.74
33	A"	1542	1464	0.61
34	A"	1533	1455	0.14
35	A"	1450	1376	7.39
36	A"	1431	1358	3.99
37	A"	1379	1309	0.23
38	A"	1209	1147	0.37
39	A"	1080	1025	1.12
40	A"	1024	972	0.78
41	A"	966	917	0.21
42	A"	874	830	0.09
43	A"	458	434	1.36
44	A"	357	339	21.42
45	A"	321	304	0.97
46	A"	294	279	81.33
47	A"	224	213	0.31
48	A"	122	115	1.80

Unscaled Zero Point Vibrational Energy (zpe) 37146.8 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35259.7 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 B2PLYP/6-31G*

A	B	C
0.14720	0.08519	0.08443

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.377	0.221	0.000
H2	1.495	0.819	0.892
H3	1.495	0.819	-0.892
N4	1.949	-0.999	0.000
H5	1.704	-1.544	0.820
H6	1.704	-1.544	-0.820
N7	-0.917	1.590	0.000
H8	-0.554	2.078	-0.823
H9	-0.554	2.078	0.823
C10	1.181	0.264	0.000
C11	-0.917	-0.487	-1.253
C12	-0.917	-0.487	1.253
H13	-0.574	0.029	-2.156
H14	-0.574	0.029	2.156
H15	-0.582	-1.516	1.303
H16	-0.582	-1.516	-1.303
H17	-2.009	-0.469	-1.240
H18	-2.009	-0.469	1.240

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1575	2.1575	2.6265	2.8491	2.8491	1.4716	2.0386	2.0386	1.5587	1.5375	1.5375	2.1731	2.1731	2.1816	2.1816	2.1625	2.1625
H2	2.1575		1.7839	2.0751	2.3731	2.9252	2.6846	2.9536	2.4057	1.0960	3.4819	2.7662	3.7669	2.5493	3.1518	3.8189	4.2983	3.7487
H3	2.1575	1.7839		2.0751	2.9252	2.3731	2.6846	2.4057	2.9536	1.0960	2.7662	3.4819	2.5493	3.7669	3.8189	3.1518	3.7487	4.2983
N4	2.6265	2.0751	2.0751		1.0146	1.0146	3.8624	4.0509	4.0509	1.4781	3.1703	3.1703	3.4740	3.4740	2.8937	2.8937	4.1816	4.1816
H5	2.8491	2.3731	2.9252	1.0146		1.6397	4.1671	4.5733	4.2681	2.0530	3.5054	2.8597	4.0640	3.0736	2.3368	3.1201	4.3801	3.8885
H6	2.8491	2.9252	2.3731	1.0146	1.6397		4.1671	4.2681	4.5733	2.0530	2.8597	3.5054	3.0736	4.0640	3.1201	2.3368	3.8885	4.3801
N7	1.4716	2.6846	2.6846	3.8624	4.1671	4.1671		1.0233	1.0233	2.4822	2.4253	2.4253	2.6835	2.6835	3.3852	3.3852	2.6391	2.6391
H8	2.0386	2.9536	2.4057	4.0509	4.5733	4.2681	1.0233		1.6459	2.6417	2.6254	3.3194	2.4442	3.6152	4.1760	3.6261	2.9619	3.5852
H9	2.0386	2.4057	2.9536	4.0509	4.2681	4.5733	1.0233	1.6459		2.6417	3.3194	2.6254	3.6152	2.4442	3.6261	4.1760	3.5852	2.9619
C10	1.5587	1.0960	1.0960	1.4781	2.0530	2.0530	2.4822	2.6417	2.6417		2.5571	2.5571	2.7897	2.7897	2.8246	2.8246	3.5002	3.5002
C11	1.5375	3.4819	2.7662	3.1703	3.5054	2.8597	2.4253	2.6254	3.3194	2.5571		2.5067	1.0945	3.4648	2.7766	1.0841	1.0918	2.7216
C12	1.5375	2.7662	3.4819	3.1703	2.8597	3.5054	2.4253	3.3194	2.6254	2.5571	2.5067		3.4648	1.0945	1.0841	2.7766	2.7216	1.0918
H13	2.1731	3.7669	2.5493	3.4740	4.0640	3.0736	2.6835	2.4442	3.6152	2.7897	1.0945	3.4648		4.3113	3.7885	1.7647	1.7737	3.7196
H14	2.1731	2.5493	3.7669	3.4740	3.0736	4.0640	2.6835	3.6152	2.4442	2.7897	3.4648	1.0945	4.3113		1.7647	3.7885	3.7196	1.7737
H15	2.1816	3.1518	3.8189	2.8937	2.3368	3.1201	3.3852	4.1760	3.6261	2.8246	2.7766	1.0841	3.7885	1.7647		2.6068	3.0987	1.7716
H16	2.1816	3.8189	3.1518	2.8937	3.1201	2.3368	3.3852	3.6261	4.1760	2.8246	1.0841	2.7766	1.7647	3.7885	2.6068		1.7716	3.0987
H17	2.1625	4.2983	3.7487	4.1816	4.3801	3.8885	2.6391	2.9619	3.5852	3.5002	1.0918	2.7216	1.7737	3.7196	3.0987	1.7716		2.4795
H18	2.1625	3.7487	4.2983	4.1816	3.8885	4.3801	2.6391	3.5852	2.9619	3.5002	2.7216	1.0918	3.7196	1.7737	1.7716	3.0987	2.4795

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	108.250	C1	N7	H9	108.250
C1	C10	H2	107.441	C1	C10	H3	107.441
C1	C10	N4	119.714	C1	C11	H13	110.176
C1	C11	H16	111.470	C1	C11	H17	109.495
C1	C12	H14	110.176	C1	C12	H15	111.470
C1	C12	H18	109.495	H2	C10	H3	108.937
H2	C10	N4	106.491	H3	C10	N4	106.491
H5	N4	H6	107.810	H5	N4	C10	109.486
H6	N4	C10	109.486	N7	C1	C10	109.962
N7	C1	C11	107.393	N7	C1	C12	107.393
H8	N7	H9	107.071	C10	C1	C11	111.360
C10	C1	C12	111.360	C11	C1	C12	109.213
H13	C11	H16	108.191	H13	C11	H17	108.436
H14	C12	H15	108.191	H14	C12	H18	108.436
H15	C12	H18	109.008	H16	C11	H17	109.008

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.148
2	H	0.139
3	H	0.139
4	N	-0.766
5	H	0.314
6	H	0.314
7	N	-0.755
8	H	0.306
9	H	0.306
10	C	-0.136
11	C	-0.456
12	C	-0.456
13	H	0.142
14	H	0.142
15	H	0.138
16	H	0.138
17	H	0.172
18	H	0.172

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.927	-0.289	0.000
y	-0.289	8.584	0.000
z	0.000	0.000	8.416

<r²> (average value of r²) Å²

<r²>	183.503
(<r²>)^1/2	13.546

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

using model chemistry: B2PLYP/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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All results from a given calculation for C4H12N2 (2-Methyl-1,2-propanediamine)

using model chemistry: B2PLYP/6-31G*

States and conformations

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