CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-267.721168
Energy at 298.15K	-267.735741
Nuclear repulsion energy	270.988774

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3422	3358	0.15
2	A	3379	3316	2.72
3	A	3086	3029	20.16
4	A	3056	2999	34.82
5	A	2975	2919	2.32
6	A	2933	2878	42.04
7	A	1595	1565	19.61
8	A	1584	1555	33.22
9	A	1446	1419	11.13
10	A	1437	1411	8.23
11	A	1402	1376	1.10
12	A	1355	1330	19.81
13	A	1306	1282	6.75
14	A	1250	1227	7.34
15	A	1205	1183	26.65
16	A	1137	1116	15.95
17	A	992	973	0.74
18	A	918	901	31.84
19	A	857	841	158.30
20	A	820	805	203.22
21	A	731	717	76.95
22	A	498	488	19.05
23	A	408	401	17.12
24	A	349	343	0.19
25	A	262	258	6.72
26	A	256	251	1.64
27	A	3518	3452	0.57
28	A	3474	3409	0.39
29	A	3084	3027	0.83
30	A	3054	2997	8.34
31	A	2984	2929	33.39
32	A	2971	2915	29.71
33	A	1430	1404	0.18
34	A	1414	1388	0.27
35	A	1373	1348	6.71
36	A	1329	1304	14.32
37	A	1292	1268	5.45
38	A	1134	1113	0.02
39	A	1037	1017	0.55
40	A	950	933	0.50
41	A	913	896	1.64
42	A	832	816	0.87
43	A	442	434	1.14
44	A	347	340	25.39
45	A	327	321	6.99
46	A	287	282	64.10
47	A	213	209	1.06
48	A	129	127	0.77

Unscaled Zero Point Vibrational Energy (zpe) 35598.5 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 34932.8 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 LSDA/6-31G**

A	B	C
0.15001	0.08764	0.08676

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.370	0.234	0.000
H2	1.500	0.810	0.886
H3	1.500	0.810	-0.886
N4	1.857	-1.034	0.000
H5	1.598	-1.587	0.824
H6	1.598	-1.587	-0.824
N7	-0.886	1.592	0.000
H8	-0.517	2.090	-0.821
H9	-0.517	2.090	0.821
C10	1.166	0.229	0.000
C11	-0.886	-0.458	-1.242
C12	-0.886	-0.458	1.242
H13	-0.537	0.061	-2.153
H14	-0.537	0.061	2.153
H15	-0.530	-1.502	1.289
H16	-0.530	-1.502	-1.289
H17	-1.987	-0.462	-1.251
H18	-1.987	-0.462	1.251

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1472	2.1472	2.5623	2.8044	2.8044	1.4527	2.0347	2.0347	1.5361	1.5126	1.5126	2.1668	2.1668	2.1689	2.1689	2.1602	2.1602
H2	2.1472		1.7710	2.0769	2.3994	2.9456	2.6621	2.9355	2.3892	1.1103	3.4388	2.7253	3.7339	2.5130	3.1033	3.7680	4.2828	3.7300
H3	2.1472	1.7710		2.0769	2.9456	2.3994	2.6621	2.3892	2.9355	1.1103	2.7253	3.4388	2.5130	3.7339	3.7680	3.1033	3.7300	4.2828
N4	2.5623	2.0769	2.0769		1.0254	1.0254	3.7972	4.0085	4.0085	1.4396	3.0650	3.0650	3.4006	3.4006	2.7527	2.7527	4.0825	4.0825
H5	2.8044	2.3994	2.9456	1.0254		1.6485	4.1171	4.5491	4.2411	2.0401	3.4217	2.7594	4.0169	3.0060	2.1795	3.0002	4.2919	3.7812
H6	2.8044	2.9456	2.3994	1.0254	1.6485		4.1171	4.2411	4.5491	2.0401	2.7594	3.4217	3.0060	4.0169	3.0002	2.1795	3.7812	4.2919
N7	1.4527	2.6621	2.6621	3.7972	4.1171	4.1171		1.0289	1.0289	2.4637	2.3971	2.3971	2.6651	2.6651	3.3711	3.3711	2.6454	2.6454
H8	2.0347	2.9355	2.3892	4.0085	4.5491	4.2411	1.0289		1.6423	2.6401	2.6091	3.2994	2.4273	3.6006	4.1665	3.6228	2.9770	3.6014
H9	2.0347	2.3892	2.9355	4.0085	4.2411	4.5491	1.0289	1.6423		2.6401	3.2994	2.6091	3.6006	2.4273	3.6228	4.1665	3.6014	2.9770
C10	1.5361	1.1103	1.1103	1.4396	2.0401	2.0401	2.4637	2.6401	2.6401		2.4953	2.4953	2.7505	2.7505	2.7456	2.7456	3.4625	3.4625
C11	1.5126	3.4388	2.7253	3.0650	3.4217	2.7594	2.3971	2.6091	3.2994	2.4953		2.4835	1.1059	3.4523	2.7611	1.1040	1.1016	2.7249
C12	1.5126	2.7253	3.4388	3.0650	2.7594	3.4217	2.3971	3.2994	2.6091	2.4953	2.4835		3.4523	1.1059	1.1040	2.7611	2.7249	1.1016
H13	2.1668	3.7339	2.5130	3.4006	4.0169	3.0060	2.6651	2.4273	3.6006	2.7505	1.1059	3.4523		4.3068	3.7812	1.7863	1.7873	3.7371
H14	2.1668	2.5130	3.7339	3.4006	3.0060	4.0169	2.6651	3.6006	2.4273	2.7505	3.4523	1.1059	4.3068		1.7863	3.7812	3.7371	1.7873
H15	2.1689	3.1033	3.7680	2.7527	2.1795	3.0002	3.3711	4.1665	3.6228	2.7456	2.7611	1.1040	3.7812	1.7863		2.5789	3.1076	1.7908
H16	2.1689	3.7680	3.1033	2.7527	3.0002	2.1795	3.3711	3.6228	4.1665	2.7456	1.1040	2.7611	1.7863	3.7812	2.5789		1.7908	3.1076
H17	2.1602	4.2828	3.7300	4.0825	4.2919	3.7812	2.6454	2.9770	3.6014	3.4625	1.1016	2.7249	1.7873	3.7371	3.1076	1.7908		2.5011
H18	2.1602	3.7300	4.2828	4.0825	3.7812	4.2919	2.6454	3.6014	2.9770	3.4625	2.7249	1.1016	3.7371	1.7873	1.7908	3.1076	2.5011

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	108.960	C1	N7	H9	108.960
C1	C10	H2	107.365	C1	C10	H3	107.365
C1	C10	N4	118.834	C1	C11	H13	110.722
C1	C11	H16	111.007	C1	C11	H17	110.456
C1	C12	H14	110.722	C1	C12	H15	111.007
C1	C12	H18	110.456	H2	C10	H3	105.789
H2	C10	N4	108.381	H3	C10	N4	108.381
H5	N4	H6	106.997	H5	N4	C10	110.584
H6	N4	C10	110.584	N7	C1	C10	111.006
N7	C1	C11	107.862	N7	C1	C12	107.862
H8	N7	H9	105.900	C10	C1	C11	109.860
C10	C1	C12	109.860	C11	C1	C12	110.352
H13	C11	H16	107.865	H13	C11	H17	108.119
H14	C12	H15	107.865	H14	C12	H18	108.119
H15	C12	H18	108.572	H16	C11	H17	108.572

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.092
2	H	0.116
3	H	0.116
4	N	-0.592
5	H	0.257
6	H	0.257
7	N	-0.579
8	H	0.248
9	H	0.248
10	C	-0.152
11	C	-0.394
12	C	-0.394
13	H	0.123
14	H	0.123
15	H	0.114
16	H	0.114
17	H	0.151
18	H	0.151

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

	x	y	z	Total
	-0.076	-0.263	0.000	0.274
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.501	2.685	0.000
y	2.685	-36.117	0.000
z	0.000	0.000	-37.165

Traceless
	x	y	z
x	-11.860	2.685	0.000
y	2.685	6.715	0.000
z	0.000	0.000	5.145

Polar
3z²-r²	10.289
x²-y²	-12.384
xy	2.685
xz	0.000
yz	0.000

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

	x	y	z
x	8.558	-0.257	0.000
y	-0.257	9.150	0.000
z	0.000	0.000	8.983

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/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: LSDA/6-31G**

States and conformations

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