CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-267.456549
Energy at 298.15K	-267.471655
HF Energy	-267.456549
Nuclear repulsion energy	270.127898

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3749	3398	1.48
2	A'	3717	3369	0.52
3	A'	3241	2938	67.47
4	A'	3216	2915	76.81
5	A'	3162	2866	5.88
6	A'	3151	2856	44.90
7	A'	1796	1628	24.69
8	A'	1791	1624	35.62
9	A'	1629	1476	6.22
10	A'	1622	1470	6.26
11	A'	1606	1455	2.13
12	A'	1547	1402	10.33
13	A'	1501	1361	4.32
14	A'	1366	1238	9.28
15	A'	1330	1205	27.57
16	A'	1175	1065	26.94
17	A'	1095	992	1.79
18	A'	1000	906	11.94
19	A'	932	845	277.06
20	A'	896	812	111.64
21	A'	770	698	16.37
22	A'	550	499	11.87
23	A'	457	414	9.91
24	A'	388	351	0.06
25	A'	285	259	0.30
26	A'	275	249	4.81
27	A"	3831	3473	2.93
28	A"	3795	3440	0.49
29	A"	3233	2931	0.49
30	A"	3212	2912	21.18
31	A"	3185	2887	51.36
32	A"	3153	2858	56.62
33	A"	1614	1463	0.50
34	A"	1602	1452	0.02
35	A"	1535	1392	10.74
36	A"	1510	1368	0.74
37	A"	1451	1315	1.04
38	A"	1272	1153	0.19
39	A"	1129	1023	0.74
40	A"	1084	983	0.64
41	A"	1014	919	0.03
42	A"	921	835	0.01
43	A"	481	436	2.06
44	A"	371	336	10.75
45	A"	312	283	1.69
46	A"	279	253	75.56
47	A"	234	212	0.06
48	A"	122	111	1.86

Unscaled Zero Point Vibrational Energy (zpe) 38791.8 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35160.9 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 HF/Def2TZVPP

A	B	C
0.14795	0.08606	0.08541

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.373	0.210	0.000
H2	1.492	0.830	0.868
H3	1.492	0.830	-0.868
N4	1.921	-0.983	0.000
H5	1.713	-1.538	0.801
H6	1.713	-1.538	-0.801
N7	-0.906	1.576	0.000
H8	-0.582	2.083	-0.798
H9	-0.582	2.083	0.798
C10	1.173	0.261	0.000
C11	-0.906	-0.484	-1.255
C12	-0.906	-0.484	1.255
H13	-0.552	0.012	-2.153
H14	-0.552	0.012	2.153
H15	-0.598	-1.520	1.304
H16	-0.598	-1.520	-1.304
H17	-1.987	-0.456	-1.266
H18	-1.987	-0.456	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		2.1482	2.1482	2.5857	2.8375	2.8375	1.4663	2.0468	2.0468	1.5465	1.5298	1.5298	2.1696	2.1696	2.1786	2.1786	2.1575	2.1575
H2	2.1482		1.7353	2.0556	2.3796	2.9059	2.6573	2.9410	2.4246	1.0854	3.4616	2.7619	3.7382	2.5498	3.1753	3.8223	4.2796	3.7309
H3	2.1482	1.7353		2.0556	2.9059	2.3796	2.6573	2.4246	2.9410	1.0854	2.7619	3.4616	2.5498	3.7382	3.8223	3.1753	3.7309	4.2796
N4	2.5857	2.0556	2.0556		0.9967	0.9967	3.8136	4.0384	4.0384	1.4522	3.1331	3.1331	3.4267	3.4267	2.8870	2.8870	4.1419	4.1419
H5	2.8375	2.3796	2.9059	0.9967		1.6029	4.1477	4.5766	4.2879	2.0428	3.4931	2.8600	4.0329	3.0598	2.3655	3.1269	4.3750	3.8834
H6	2.8375	2.9059	2.3796	0.9967	1.6029		4.1477	4.2879	4.5766	2.0428	2.8600	3.4931	3.0598	4.0329	3.1269	2.3655	3.8834	4.3750
N7	1.4663	2.6573	2.6573	3.8136	4.1477	4.1477		0.9998	0.9998	2.4599	2.4119	2.4119	2.6848	2.6848	3.3738	3.3738	2.6274	2.6274
H8	2.0468	2.9410	2.4246	4.0384	4.5766	4.2879	0.9998		1.5967	2.6529	2.6273	3.3030	2.4754	3.6060	4.1721	3.6388	2.9399	3.5619
H9	2.0468	2.4246	2.9410	4.0384	4.2879	4.5766	0.9998	1.5967		2.6529	3.3030	2.6273	3.6060	2.4754	3.6388	4.1721	3.5619	2.9399
C10	1.5465	1.0854	1.0854	1.4522	2.0428	2.0428	2.4599	2.6529	2.6529		2.5401	2.5401	2.7702	2.7702	2.8304	2.8304	3.4793	3.4793
C11	1.5298	3.4616	2.7619	3.1331	3.4931	2.8600	2.4119	2.6273	3.3030	2.5401		2.5093	1.0853	3.4616	2.7781	1.0823	1.0814	2.7431
C12	1.5298	2.7619	3.4616	3.1331	2.8600	3.4931	2.4119	3.3030	2.6273	2.5401	2.5093		3.4616	1.0853	1.0823	2.7781	2.7431	1.0814
H13	2.1696	3.7382	2.5498	3.4267	4.0329	3.0598	2.6848	2.4754	3.6060	2.7702	1.0853	3.4616		4.3061	3.7819	1.7517	1.7505	3.7377
H14	2.1696	2.5498	3.7382	3.4267	3.0598	4.0329	2.6848	3.6060	2.4754	2.7702	3.4616	1.0853	4.3061		1.7517	3.7819	3.7377	1.7505
H15	2.1786	3.1753	3.8223	2.8870	2.3655	3.1269	3.3738	4.1721	3.6388	2.8304	2.7781	1.0823	3.7819	1.7517		2.6089	3.1097	1.7500
H16	2.1786	3.8223	3.1753	2.8870	3.1269	2.3655	3.3738	3.6388	4.1721	2.8304	1.0823	2.7781	1.7517	3.7819	2.6089		1.7500	3.1097
H17	2.1575	4.2796	3.7309	4.1419	4.3750	3.8834	2.6274	2.9399	3.5619	3.4793	1.0814	2.7431	1.7505	3.7377	3.1097	1.7500		2.5327
H18	2.1575	3.7309	4.2796	4.1419	3.8834	4.3750	2.6274	3.5619	2.9399	3.4793	2.7431	1.0814	3.7377	1.7505	1.7500	3.1097	2.5327

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	110.776	C1	N7	H9	110.776
C1	C10	H2	108.132	C1	C10	H3	108.132
C1	C10	N4	119.111	C1	C11	H13	110.980
C1	C11	H16	111.892	C1	C11	H17	110.243
C1	C12	H14	110.980	C1	C12	H15	111.892
C1	C12	H18	110.243	H2	C10	H3	106.138
H2	C10	N4	107.317	H3	C10	N4	107.317
H5	N4	H6	107.056	H5	N4	C10	111.710
H6	N4	C10	111.710	N7	C1	C10	109.444
N7	C1	C11	107.201	N7	C1	C12	107.201
H8	N7	H9	105.981	C10	C1	C11	111.315
C10	C1	C12	111.315	C11	C1	C12	110.190
H13	C11	H16	107.828	H13	C11	H17	107.785
H14	C12	H15	107.828	H14	C12	H18	107.785
H15	C12	H18	107.961	H16	C11	H17	107.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.429
2	H	0.043
3	H	0.043
4	N	-0.409
5	H	0.132
6	H	0.132
7	N	-0.455
8	H	0.128
9	H	0.128
10	C	0.005
11	C	-0.263
12	C	-0.263
13	H	0.055
14	H	0.055
15	H	0.042
16	H	0.042
17	H	0.079
18	H	0.079

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

	x	y	z	Total
	-0.069	-0.268	0.000	0.277
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.461	2.474	0.000
y	2.474	-36.782	0.000
z	0.000	0.000	-37.495

Traceless
	x	y	z
x	-12.323	2.474	0.000
y	2.474	6.697	0.000
z	0.000	0.000	5.626

Polar
3z²-r²	11.252
x²-y²	-12.680
xy	2.474
xz	0.000
yz	0.000

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

	x	y	z
x	9.138	-0.243	0.000
y	-0.243	9.273	0.000
z	0.000	0.000	9.141

<r²> (average value of r²) Å²

<r²>	182.326
(<r²>)^1/2	13.503

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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