CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-269.006502
Energy at 298.15K	-269.021195
HF Energy	-268.634576
Nuclear repulsion energy	269.272964

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3522	3379	0.73
2	A'	3480	3339	1.44
3	A'	3136	3008	41.39
4	A'	3112	2986	48.53
5	A'	3046	2922	0.40
6	A'	3028	2905	43.72
7	A'	1668	1600	18.59
8	A'	1657	1590	27.53
9	A'	1520	1459	8.30
10	A'	1515	1453	7.02
11	A'	1488	1427	0.84
12	A'	1425	1367	11.17
13	A'	1378	1322	4.70
14	A'	1267	1215	7.35
15	A'	1226	1177	18.18
16	A'	1104	1059	14.40
17	A'	1024	983	0.20
18	A'	932	894	57.03
19	A'	883	847	168.09
20	A'	849	815	157.36
21	A'	732	703	16.56
22	A'	511	491	11.13
23	A'	423	406	9.73
24	A'	360	345	0.03
25	A'	259	248	4.03
26	A'	256	246	1.36
27	A"	3609	3462	0.93
28	A"	3565	3420	0.06
29	A"	3131	3004	0.32
30	A"	3110	2984	13.74
31	A"	3070	2945	37.05
32	A"	3041	2918	42.16
33	A"	1506	1445	0.59
34	A"	1496	1435	0.02
35	A"	1418	1361	5.36
36	A"	1401	1344	8.46
37	A"	1352	1297	0.21
38	A"	1188	1140	0.28
39	A"	1061	1018	0.93
40	A"	1007	966	0.59
41	A"	950	911	0.14
42	A"	863	828	0.10
43	A"	449	431	2.18
44	A"	350	336	11.05
45	A"	295	283	1.17
46	A"	266	256	66.34
47	A"	215	206	0.05
48	A"	121	116	1.33

Unscaled Zero Point Vibrational Energy (zpe) 36631.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35144.4 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/cc-pVTZ

A	B	C
0.14780	0.08560	0.08486

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.371	0.224	0.000
H2	1.501	0.811	0.875
H3	1.501	0.811	-0.875
N4	1.899	-1.026	0.000
H5	1.654	-1.578	0.812
H6	1.654	-1.578	-0.812
N7	-0.901	1.598	0.000
H8	-0.547	2.097	-0.810
H9	-0.547	2.097	0.810
C10	1.176	0.242	0.000
C11	-0.901	-0.468	-1.252
C12	-0.901	-0.468	1.252
H13	-0.544	0.036	-2.153
H14	-0.544	0.036	2.153
H15	-0.578	-1.508	1.299
H16	-0.578	-1.508	-1.299
H17	-1.989	-0.445	-1.261
H18	-1.989	-0.445	1.261

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1482	2.1482	2.5913	2.8298	2.8298	1.4721	2.0485	2.0485	1.5471	1.5258	1.5258	2.1677	2.1677	2.1747	2.1747	2.1571	2.1571
H2	2.1482		1.7507	2.0731	2.3944	2.9283	2.6744	2.9479	2.4196	1.0932	3.4540	2.7468	3.7349	2.5322	3.1430	3.7980	4.2796	3.7284
H3	2.1482	1.7507		2.0731	2.9283	2.3944	2.6744	2.4196	2.9479	1.0932	2.7468	3.4540	2.5322	3.7349	3.7980	3.1430	3.7284	4.2796
N4	2.5913	2.0731	2.0731		1.0117	1.0117	3.8365	4.0489	4.0489	1.4596	3.1169	3.1169	3.4245	3.4245	2.8380	2.8380	4.1275	4.1275
H5	2.8298	2.3944	2.9283	1.0117		1.6234	4.1556	4.5807	4.2841	2.0494	3.4667	2.8198	4.0278	3.0387	2.2859	3.0727	4.3412	3.8409
H6	2.8298	2.9283	2.3944	1.0117	1.6234		4.1556	4.2841	4.5807	2.0494	2.8198	3.4667	3.0387	4.0278	3.0727	2.2859	3.8409	4.3412
N7	1.4721	2.6744	2.6744	3.8365	4.1556	4.1556		1.0151	1.0151	2.4797	2.4160	2.4160	2.6832	2.6832	3.3817	3.3817	2.6356	2.6356
H8	2.0485	2.9479	2.4196	4.0489	4.5807	4.2841	1.0151		1.6196	2.6584	2.6275	3.3107	2.4601	3.6091	4.1768	3.6386	2.9572	3.5818
H9	2.0485	2.4196	2.9479	4.0489	4.2841	4.5807	1.0151	1.6196		2.6584	3.3107	2.6275	3.6091	2.4601	3.6386	4.1768	3.5818	2.9572
C10	1.5471	1.0932	1.0932	1.4596	2.0494	2.0494	2.4797	2.6584	2.6584		2.5268	2.5268	2.7629	2.7629	2.7975	2.7975	3.4748	3.4748
C11	1.5258	3.4540	2.7468	3.1169	3.4667	2.8198	2.4160	2.6275	3.3107	2.5268		2.5048	1.0919	3.4606	2.7735	1.0895	1.0882	2.7386
C12	1.5258	2.7468	3.4540	3.1169	2.8198	3.4667	2.4160	3.3107	2.6275	2.5268	2.5048		3.4606	1.0919	1.0895	2.7735	2.7386	1.0882
H13	2.1677	3.7349	2.5322	3.4245	4.0278	3.0387	2.6832	2.4601	3.6091	2.7629	1.0919	3.4606		4.3053	3.7811	1.7650	1.7647	3.7376
H14	2.1677	2.5322	3.7349	3.4245	3.0387	4.0278	2.6832	3.6091	2.4601	2.7629	3.4606	1.0919	4.3053		1.7650	3.7811	3.7376	1.7647
H15	2.1747	3.1430	3.7980	2.8380	2.2859	3.0727	3.3817	4.1768	3.6386	2.7975	2.7735	1.0895	3.7811	1.7650		2.5971	3.1093	1.7662
H16	2.1747	3.7980	3.1430	2.8380	3.0727	2.2859	3.3817	3.6386	4.1768	2.7975	1.0895	2.7735	1.7650	3.7811	2.5971		1.7662	3.1093
H17	2.1571	4.2796	3.7284	4.1275	4.3412	3.8409	2.6356	2.9572	3.5818	3.4748	1.0882	2.7386	1.7647	3.7376	3.1093	1.7662		2.5214
H18	2.1571	3.7284	4.2796	4.1275	3.8409	4.3412	2.6356	3.5818	2.9572	3.4748	2.7386	1.0882	3.7376	1.7647	1.7662	3.1093	2.5214

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	109.524	C1	N7	H9	109.524
C1	C10	H2	107.658	C1	C10	H3	107.658
C1	C10	N4	119.018	C1	C11	H13	110.718
C1	C11	H16	111.420	C1	C11	H17	110.092
C1	C12	H14	110.718	C1	C12	H15	111.420
C1	C12	H18	110.092	H2	C10	H3	106.394
H2	C10	N4	107.734	H3	C10	N4	107.734
H5	N4	H6	106.711	H5	N4	C10	110.750
H6	N4	C10	110.750	N7	C1	C10	110.409
N7	C1	C11	107.377	N7	C1	C12	107.377
H8	N7	H9	105.843	C10	C1	C11	110.623
C10	C1	C12	110.623	C11	C1	C12	110.328
H13	C11	H16	108.016	H13	C11	H17	108.090
H14	C12	H15	108.016	H14	C12	H18	108.090
H15	C12	H18	108.400	H16	C11	H17	108.400

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.168
2	H	0.089
3	H	0.089
4	N	-0.361
5	H	0.137
6	H	0.137
7	N	-0.358
8	H	0.127
9	H	0.127
10	C	-0.092
11	C	-0.314
12	C	-0.314
13	H	0.092
14	H	0.092
15	H	0.081
16	H	0.081
17	H	0.110
18	H	0.110

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	9.651	-0.212	0.000
y	-0.212	9.838	0.000
z	0.000	0.000	9.677

<r²> (average value of r²) Å²

<r²>	182.994
(<r²>)^1/2	13.528

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

using model chemistry: B2PLYP/cc-pVTZ

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/cc-pVTZ

States and conformations

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