CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-265.605998
Energy at 298.15K	-265.619756
Nuclear repulsion energy	259.637025

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3126	2.35
2	A	3364	3112	6.68
3	A	3294	3048	22.32
4	A	3265	3021	28.01
5	A	3206	2966	1.49
6	A	3199	2960	6.96
7	A	1807	1672	3.11
8	A	1802	1667	3.40
9	A	1645	1522	6.86
10	A	1639	1516	2.22
11	A	1597	1478	0.30
12	A	1527	1413	1.17
13	A	1421	1314	13.88
14	A	1325	1226	9.71
15	A	1252	1159	39.04
16	A	1191	1102	11.14
17	A	1128	1043	46.72
18	A	972	899	38.78
19	A	921	852	45.42
20	A	868	804	11.69
21	A	718	664	0.44
22	A	482	446	6.79
23	A	396	366	5.07
24	A	338	313	0.33
25	A	238	220	6.94
26	A	197	182	0.08
27	A	3482	3221	23.95
28	A	3452	3194	29.44
29	A	3377	3125	0.79
30	A	3362	3110	1.33
31	A	3310	3063	3.79
32	A	3205	2965	3.78
33	A	1638	1515	0.71
34	A	1632	1510	0.01
35	A	1513	1400	2.44
36	A	1477	1367	0.07
37	A	1439	1332	3.80
38	A	1257	1163	4.15
39	A	1113	1030	2.69
40	A	1054	975	0.81
41	A	990	916	0.12
42	A	879	813	0.34
43	A	426	394	0.26
44	A	337	312	33.81
45	A	297	275	2.38
46	A	272	252	59.68
47	A	176	163	0.01
48	A	84	78	0.93

Unscaled Zero Point Vibrational Energy (zpe) 37971.0 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 35130.8 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 BLYP/STO-3G

A	B	C
0.13818	0.07903	0.07854

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.380	0.237	0.000
H2	1.581	0.790	0.902
H3	1.581	0.790	-0.902
N4	1.974	-1.118	0.000
H5	1.536	-1.648	0.829
H6	1.536	-1.648	-0.829
N7	-0.940	1.690	0.000
H8	-0.421	2.150	-0.828
H9	-0.421	2.150	0.828
C10	1.234	0.233	0.000
C11	-0.940	-0.466	-1.298
C12	-0.940	-0.466	1.298
H13	-0.558	0.039	-2.208
H14	-0.558	0.039	2.208
H15	-0.636	-1.533	1.334
H16	-0.636	-1.533	-1.334
H17	-2.046	-0.416	-1.305
H18	-2.046	-0.416	1.305

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.2289	2.2289	2.7159	2.8129	2.8129	1.5572	2.0848	2.0848	1.6145	1.5784	1.5784	2.2245	2.2245	2.2306	2.2306	2.2145	2.2145
H2	2.2289		1.8039	2.1467	2.4397	2.9907	2.8248	2.9747	2.4212	1.1156	3.5740	2.8447	3.8495	2.6175	3.2404	3.9130	4.4141	3.8441
H3	2.2289	1.8039		2.1467	2.9907	2.4397	2.8248	2.4212	2.9747	1.1156	2.8447	3.5740	2.6175	3.8495	3.9130	3.2404	3.8441	4.4141
N4	2.7159	2.1467	2.1467		1.0772	1.0772	4.0463	4.1347	4.1347	1.5400	3.2551	3.2551	3.5532	3.5532	2.9600	2.9600	4.2842	4.2842
H5	2.8129	2.4397	2.9907	1.0772		1.6587	4.2379	4.5824	4.2722	2.0777	3.4712	2.7829	4.0569	3.0220	2.2329	3.0676	4.3480	3.8180
H6	2.8129	2.9907	2.4397	1.0772	1.6587		4.2379	4.2722	4.5824	2.0777	2.7829	3.4712	3.0220	4.0569	3.0676	2.2329	3.8180	4.3480
N7	1.5572	2.8248	2.8248	4.0463	4.2379	4.2379		1.0798	1.0798	2.6171	2.5168	2.5168	2.7840	2.7840	3.5010	3.5010	2.7133	2.7133
H8	2.0848	2.9747	2.4212	4.1347	4.5824	4.2722	1.0798		1.6556	2.6643	2.7083	3.4105	2.5265	3.7008	4.2754	3.7233	3.0746	3.7112
H9	2.0848	2.4212	2.9747	4.1347	4.2722	4.5824	1.0798	1.6556		2.6643	3.4105	2.7083	3.7008	2.5265	3.7233	4.2754	3.7112	3.0746
C10	1.6145	1.1156	1.1156	1.5400	2.0777	2.0777	2.6171	2.6643	2.6643		2.6266	2.6266	2.8511	2.8511	2.8973	2.8973	3.5896	3.5896
C11	1.5784	3.5740	2.8447	3.2551	3.4712	2.7829	2.5168	2.7083	3.4105	2.6266		2.5950	1.1091	3.5626	2.8552	1.1092	1.1077	2.8282
C12	1.5784	2.8447	3.5740	3.2551	2.7829	3.4712	2.5168	3.4105	2.7083	2.6266	2.5950		3.5626	1.1091	1.1092	2.8552	2.8282	1.1077
H13	2.2245	3.8495	2.6175	3.5532	4.0569	3.0220	2.7840	2.5265	3.7008	2.8511	1.1091	3.5626		4.4169	3.8757	1.7999	1.7992	3.8422
H14	2.2245	2.6175	3.8495	3.5532	3.0220	4.0569	2.7840	3.7008	2.5265	2.8511	3.5626	1.1091	4.4169		1.7999	3.8757	3.8422	1.7992
H15	2.2306	3.2404	3.9130	2.9600	2.2329	3.0676	3.5010	4.2754	3.7233	2.8973	2.8552	1.1092	3.8757	1.7999		2.6673	3.1932	1.7990
H16	2.2306	3.9130	3.2404	2.9600	3.0676	2.2329	3.5010	3.7233	4.2754	2.8973	1.1092	2.8552	1.7999	3.8757	2.6673		1.7990	3.1932
H17	2.2145	4.4141	3.8441	4.2842	4.3480	3.8180	2.7133	3.0746	3.7112	3.5896	1.1077	2.8282	1.7992	3.8422	3.1932	1.7990		2.6094
H18	2.2145	3.8441	4.4141	4.2842	3.8180	4.3480	2.7133	3.7112	3.0746	3.5896	2.8282	1.1077	3.8422	1.7992	1.7990	3.1932	2.6094

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	102.981	C1	N7	H9	102.981
C1	C10	H2	108.059	C1	C10	H3	108.059
C1	C10	N4	118.832	C1	C11	H13	110.515
C1	C11	H16	110.984	C1	C11	H17	109.822
C1	C12	H14	110.515	C1	C12	H15	110.984
C1	C12	H18	109.822	H2	C10	H3	107.893
H2	C10	N4	106.784	H3	C10	N4	106.784
H5	N4	H6	100.696	H5	N4	C10	103.687
H6	N4	C10	103.687	N7	C1	C10	111.193
N7	C1	C11	106.769	N7	C1	C12	106.769
H8	N7	H9	100.107	C10	C1	C11	110.696
C10	C1	C12	110.696	C11	C1	C12	110.582
H13	C11	H16	108.462	H13	C11	H17	108.504
H14	C12	H15	108.462	H14	C12	H18	108.504
H15	C12	H18	108.487	H16	C11	H17	108.487

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.076
2	H	0.067
3	H	0.067
4	N	-0.342
5	H	0.142
6	H	0.142
7	N	-0.342
8	H	0.136
9	H	0.136
10	C	-0.084
11	C	-0.216
12	C	-0.216
13	H	0.070
14	H	0.070
15	H	0.065
16	H	0.065
17	H	0.083
18	H	0.083

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.164	-0.296	0.000	0.339
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.603	4.639	0.000
y	4.639	-34.946	0.000
z	0.000	0.000	-35.083

Traceless
	x	y	z
x	-11.588	4.639	0.000
y	4.639	5.897	0.000
z	0.000	0.000	5.691

Polar
3z²-r²	11.382
x²-y²	-11.657
xy	4.639
xz	0.000
yz	0.000

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

	x	y	z
x	4.408	-0.298	0.000
y	-0.298	5.450	0.000
z	0.000	0.000	5.018

<r²> (average value of r²) Å²

<r²>	192.497
(<r²>)^1/2	13.874

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

using model chemistry: BLYP/STO-3G

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

using model chemistry: BLYP/STO-3G

States and conformations

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