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	-267.699220
Energy at 298.15K	-267.713793
Nuclear repulsion energy	270.836006

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	3401	3338	0.29
2	A	3356	3293	3.24
3	A	3085	3027	21.59
4	A	3054	2997	37.05
5	A	2977	2921	1.89
6	A	2936	2881	42.80
7	A	1626	1596	20.39
8	A	1616	1585	34.98
9	A	1463	1436	13.11
10	A	1455	1428	9.02
11	A	1418	1392	0.96
12	A	1370	1344	20.42
13	A	1319	1295	6.94
14	A	1258	1235	6.88
15	A	1213	1191	27.81
16	A	1141	1119	15.01
17	A	999	981	0.88
18	A	923	906	43.11
19	A	874	858	174.34
20	A	836	820	209.26
21	A	738	724	56.84
22	A	498	489	18.15
23	A	409	401	16.82
24	A	350	343	0.20
25	A	263	258	6.82
26	A	253	248	1.65
27	A	3496	3430	0.26
28	A	3451	3386	0.71
29	A	3082	3025	0.80
30	A	3052	2995	8.62
31	A	2986	2930	35.73
32	A	2972	2917	30.41
33	A	1447	1420	0.43
34	A	1432	1405	0.28
35	A	1385	1359	6.63
36	A	1344	1319	15.86
37	A	1307	1283	4.69
38	A	1146	1124	0.03
39	A	1045	1026	0.61
40	A	960	942	0.57
41	A	921	904	1.56
42	A	837	821	0.80
43	A	443	434	0.87
44	A	348	341	30.20
45	A	330	323	5.94
46	A	289	283	66.88
47	A	211	207	0.83
48	A	127	125	0.88

Unscaled Zero Point Vibrational Energy (zpe) 35718.4 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 35050.5 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
0.14994	0.08752	0.08663

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	1.502	0.808	0.886
H3	1.502	0.808	-0.886
N4	1.860	-1.034	0.000
H5	1.600	-1.587	0.825
H6	1.600	-1.587	-0.825
N7	-0.887	1.592	0.000
H8	-0.517	2.090	-0.822
H9	-0.517	2.090	0.822
C10	1.167	0.229	0.000
C11	-0.887	-0.458	-1.242
C12	-0.887	-0.458	1.242
H13	-0.535	0.060	-2.155
H14	-0.535	0.060	2.155
H15	-0.535	-1.505	1.289
H16	-0.535	-1.505	-1.289
H17	-1.990	-0.458	-1.251
H18	-1.990	-0.458	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		2.1495	2.1495	2.5644	2.8065	2.8065	1.4535	2.0361	2.0361	1.5361	1.5127	1.5127	2.1681	2.1681	2.1705	2.1705	2.1607	2.1607
H2	2.1495		1.7729	2.0755	2.3984	2.9457	2.6661	2.9395	2.3928	1.1109	3.4413	2.7275	3.7365	2.5142	3.1088	3.7731	4.2858	3.7324
H3	2.1495	1.7729		2.0755	2.9457	2.3984	2.6661	2.3928	2.9395	1.1109	2.7275	3.4413	2.5142	3.7365	3.7731	3.1088	3.7324	4.2858
N4	2.5644	2.0755	2.0755		1.0266	1.0266	3.7998	4.0107	4.0107	1.4408	3.0688	3.0688	3.4021	3.4021	2.7603	2.7603	4.0883	4.0883
H5	2.8065	2.3984	2.9457	1.0266		1.6497	4.1199	4.5520	4.2436	2.0416	3.4253	2.7632	4.0189	3.0070	2.1871	3.0062	4.2981	3.7874
H6	2.8065	2.9457	2.3984	1.0266	1.6497		4.1199	4.2436	4.5520	2.0416	2.7632	3.4253	3.0070	4.0189	3.0062	2.1871	3.7874	4.2981
N7	1.4535	2.6661	2.6661	3.7998	4.1199	4.1199		1.0302	1.0302	2.4644	2.3969	2.3969	2.6673	2.6673	3.3726	3.3726	2.6427	2.6427
H8	2.0361	2.9395	2.3928	4.0107	4.5520	4.2436	1.0302		1.6441	2.6409	2.6094	3.3004	2.4291	3.6036	4.1693	3.6254	2.9745	3.6004
H9	2.0361	2.3928	2.9395	4.0107	4.2436	4.5520	1.0302	1.6441		2.6409	3.3004	2.6094	3.6036	2.4291	3.6254	4.1693	3.6004	2.9745
C10	1.5361	1.1109	1.1109	1.4408	2.0416	2.0416	2.4644	2.6409	2.6409		2.4963	2.4963	2.7510	2.7510	2.7504	2.7504	3.4640	3.4640
C11	1.5127	3.4413	2.7275	3.0688	3.4253	2.7632	2.3969	2.6094	3.3004	2.4963		2.4836	1.1070	3.4538	2.7613	1.1050	1.1026	2.7262
C12	1.5127	2.7275	3.4413	3.0688	2.7632	3.4253	2.3969	3.3004	2.6094	2.4963	2.4836		3.4538	1.1070	1.1050	2.7613	2.7262	1.1026
H13	2.1681	3.7365	2.5142	3.4021	4.0189	3.0070	2.6673	2.4291	3.6036	2.7510	1.1070	3.4538		4.3096	3.7827	1.7878	1.7886	3.7397
H14	2.1681	2.5142	3.7365	3.4021	3.0070	4.0189	2.6673	3.6036	2.4291	2.7510	3.4538	1.1070	4.3096		1.7878	3.7827	3.7397	1.7886
H15	2.1705	3.1088	3.7731	2.7603	2.1871	3.0062	3.3726	4.1693	3.6254	2.7504	2.7613	1.1050	3.7827	1.7878		2.5786	3.1090	1.7922
H16	2.1705	3.7731	3.1088	2.7603	3.0062	2.1871	3.3726	3.6254	4.1693	2.7504	1.1050	2.7613	1.7878	3.7827	2.5786		1.7922	3.1090
H17	2.1607	4.2858	3.7324	4.0883	4.2981	3.7874	2.6427	2.9745	3.6004	3.4640	1.1026	2.7262	1.7886	3.7397	3.1090	1.7922		2.5029
H18	2.1607	3.7324	4.2858	4.0883	3.7874	4.2981	2.6427	3.6004	2.9745	3.4640	2.7262	1.1026	3.7397	1.7886	1.7922	3.1090	2.5029

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	108.935	C1	N7	H9	108.935
C1	C10	H2	107.508	C1	C10	H3	107.508
C1	C10	N4	118.920	C1	C11	H13	110.756
C1	C11	H16	111.072	C1	C11	H17	110.431
C1	C12	H14	110.756	C1	C12	H15	111.072
C1	C12	H18	110.431	H2	C10	H3	105.874
H2	C10	N4	108.158	H3	C10	N4	108.158
H5	N4	H6	106.937	H5	N4	C10	110.551
H6	N4	C10	110.551	N7	C1	C10	111.012
N7	C1	C11	107.798	N7	C1	C12	107.798
H8	N7	H9	105.880	C10	C1	C11	109.920
C10	C1	C12	109.920	C11	C1	C12	110.350
H13	C11	H16	107.849	H13	C11	H17	108.081
H14	C12	H15	107.849	H14	C12	H18	108.081
H15	C12	H18	108.548	H16	C11	H17	108.548

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.147
2	H	0.151
3	H	0.151
4	N	-0.695
5	H	0.312
6	H	0.312
7	N	-0.694
8	H	0.302
9	H	0.302
10	C	-0.240
11	C	-0.523
12	C	-0.523
13	H	0.159
14	H	0.159
15	H	0.151
16	H	0.151
17	H	0.189
18	H	0.189

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

	x	y	z	Total
	-0.077	-0.268	0.000	0.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.830	2.792	0.000
y	2.792	-36.068	0.000
z	0.000	0.000	-37.121

Traceless
	x	y	z
x	-12.236	2.792	0.000
y	2.792	6.908	0.000
z	0.000	0.000	5.328

Polar
3z²-r²	10.656
x²-y²	-12.762
xy	2.792
xz	0.000
yz	0.000

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

	x	y	z
x	8.443	-0.269	0.000
y	-0.269	9.047	0.000
z	0.000	0.000	8.872

<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)