CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-268.918033
Energy at 298.15K	-268.932287
Nuclear repulsion energy	264.611053

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3431	3405	1.28
2	A	3361	3336	7.17
3	A	3061	3038	51.71
4	A	3027	3004	69.74
5	A	2962	2940	0.35
6	A	2935	2913	56.17
7	A	1662	1650	25.14
8	A	1657	1645	20.62
9	A	1512	1501	8.51
10	A	1508	1496	6.12
11	A	1473	1462	0.33
12	A	1413	1403	8.31
13	A	1360	1349	5.07
14	A	1221	1212	14.17
15	A	1194	1185	16.73
16	A	1062	1054	22.00
17	A	979	972	1.58
18	A	870	863	9.61
19	A	724	719	5.57
20	A	660	655	268.52
21	A	558	554	216.58
22	A	490	486	112.10
23	A	409	406	32.96
24	A	351	348	1.00
25	A	255	253	3.06
26	A	234	232	3.70
27	A	3549	3522	0.08
28	A	3476	3450	3.34
29	A	3055	3032	0.94
30	A	3024	3001	15.49
31	A	2982	2959	50.57
32	A	2956	2933	55.84
33	A	1497	1486	0.60
34	A	1492	1480	0.22
35	A	1394	1383	10.54
36	A	1371	1361	0.48
37	A	1312	1302	2.12
38	A	1154	1145	0.05
39	A	1027	1019	1.28
40	A	996	989	0.97
41	A	932	925	0.01
42	A	838	832	0.95
43	A	442	439	1.16
44	A	341	338	12.70
45	A	293	290	1.76
46	A	262	260	87.11
47	A	207	205	0.01
48	A	127	126	0.62

Unscaled Zero Point Vibrational Energy (zpe) 35547.8 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 35277.6 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/6-31G

A	B	C
0.14330	0.08249	0.08152

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.447	0.000
H2	1.477	-0.902	0.888
H3	1.477	-0.902	-0.888
N4	0.076	-2.186	0.000
H5	-0.459	-2.381	0.848
H6	-0.459	-2.381	-0.848
N7	0.937	1.612	0.000
H8	1.521	1.655	-0.843
H9	1.521	1.655	0.843
C10	0.816	-0.911	0.000
C11	-0.876	0.550	-1.276
C12	-0.876	0.550	1.276
H13	-0.248	0.523	-2.186
H14	-0.248	0.523	2.186
H15	-1.589	-0.290	1.331
H16	-1.589	-0.290	-1.331
H17	-1.441	1.495	-1.278
H18	-1.441	1.495	1.278

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1892	2.1892	2.6347	2.9886	2.9886	1.4943	2.1175	2.1175	1.5845	1.5508	1.5508	2.2015	2.2015	2.2001	2.2001	2.1925	2.1925
H2	2.1892		1.7759	2.0977	2.4370	2.9916	2.7205	3.0883	2.5580	1.1074	3.5111	2.7922	3.8025	2.5873	3.1580	3.8342	4.3537	3.7970
H3	2.1892	1.7759		2.0977	2.9916	2.4370	2.7205	2.5580	3.0883	1.1074	2.7922	3.5111	2.5873	3.8025	3.8342	3.1580	3.7970	4.3537
N4	2.6347	2.0977	2.0977		1.0213	1.0213	3.8942	4.1898	4.1898	1.4741	3.1656	3.1656	3.4966	3.4966	2.8530	2.8530	4.1818	4.1818
H5	2.9886	2.4370	2.9916	1.0213		1.6953	4.3141	4.8035	4.4961	2.1227	3.6438	2.9918	4.2056	3.2054	2.4258	3.2245	4.5288	4.0223
H6	2.9886	2.9916	2.4370	1.0213	1.6953		4.3141	4.4961	4.8035	2.1227	2.9918	3.6438	3.2054	4.2056	3.2245	2.4258	4.0223	4.5288
N7	1.4943	2.7205	2.7205	3.8942	4.3141	4.3141		1.0269	1.0269	2.5257	2.4575	2.4575	2.7142	2.7142	3.4303	3.4303	2.7017	2.7017
H8	2.1175	3.0883	2.5580	4.1898	4.8035	4.4961	1.0269		1.6860	2.7916	2.6748	3.3848	2.4930	3.6860	4.2644	3.7008	2.9985	3.6468
H9	2.1175	2.5580	3.0883	4.1898	4.4961	4.8035	1.0269	1.6860		2.7916	3.3848	2.6748	3.6860	2.4930	3.7008	4.2644	3.6468	2.9985
C10	1.5845	1.1074	1.1074	1.4741	2.1227	2.1227	2.5257	2.7916	2.7916		2.5736	2.5736	2.8228	2.8228	2.8178	2.8178	3.5378	3.5378
C11	1.5508	3.5111	2.7922	3.1656	3.6438	2.9918	2.4575	2.6748	3.3848	2.5736		2.5516	1.1062	3.5186	2.8303	1.1035	1.1014	2.7807
C12	1.5508	2.7922	3.5111	3.1656	2.9918	3.6438	2.4575	3.3848	2.6748	2.5736	2.5516		3.5186	1.1062	1.1035	2.8303	2.7807	1.1014
H13	2.2015	3.8025	2.5873	3.4966	4.2056	3.2054	2.7142	2.4930	3.6860	2.8228	1.1062	3.5186		4.3724	3.8512	1.7865	1.7872	3.7902
H14	2.2015	2.5873	3.8025	3.4966	3.2054	4.2056	2.7142	3.6860	2.4930	2.8228	3.5186	1.1062	4.3724		1.7865	3.8512	3.7902	1.7872
H15	2.2001	3.1580	3.8342	2.8530	2.4258	3.2245	3.4303	4.2644	3.7008	2.8178	2.8303	1.1035	3.8512	1.7865		2.6622	3.1646	1.7923
H16	2.2001	3.8342	3.1580	2.8530	3.2245	2.4258	3.4303	3.7008	4.2644	2.8178	1.1035	2.8303	1.7865	3.8512	2.6622		1.7923	3.1646
H17	2.1925	4.3537	3.7970	4.1818	4.5288	4.0223	2.7017	2.9985	3.6468	3.5378	1.1014	2.7807	1.7872	3.7902	3.1646	1.7923		2.5550
H18	2.1925	3.7970	4.3537	4.1818	4.0223	4.5288	2.7017	3.6468	2.9985	3.5378	2.7807	1.1014	3.7902	1.7872	1.7923	3.1646	2.5550

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	112.941	C1	N7	H9	112.941
C1	C10	H2	107.504	C1	C10	H3	107.504
C1	C10	N4	118.902	C1	C11	H13	110.789
C1	C11	H16	110.840	C1	C11	H17	110.364
C1	C12	H14	110.789	C1	C12	H15	110.840
C1	C12	H18	110.364	H2	C10	H3	106.616
H2	C10	N4	107.855	H3	C10	N4	107.855
H5	N4	H6	112.194	H5	N4	C10	115.359
H6	N4	C10	115.359	N7	C1	C10	110.202
N7	C1	C11	107.596	N7	C1	C12	107.596
H8	N7	H9	110.350	C10	C1	C11	110.333
C10	C1	C12	110.333	C11	C1	C12	110.705
H13	C11	H16	107.894	H13	C11	H17	108.109
H14	C12	H15	107.894	H14	C12	H18	108.109
H15	C12	H18	108.755	H16	C11	H17	108.755

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.159
2	H	0.104
3	H	0.104
4	N	-0.638
5	H	0.263
6	H	0.263
7	N	-0.626
8	H	0.250
9	H	0.250
10	C	-0.099
11	C	-0.354
12	C	-0.354
13	H	0.104
14	H	0.104
15	H	0.102
16	H	0.102
17	H	0.133
18	H	0.133

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

	x	y	z	Total
	-0.207	-0.284	0.000	0.352
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.567	5.017	0.000
y	5.017	-46.888	0.000
z	0.000	0.000	-37.142

Traceless
	x	y	z
x	4.447	5.017	0.000
y	5.017	-9.533	0.000
z	0.000	0.000	5.085

Polar
3z²-r²	10.171
x²-y²	9.320
xy	5.017
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	188.856
(<r²>)^1/2	13.742

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

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

using model chemistry: BLYP/6-31G

States and conformations

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