CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-267.395309
Energy at 298.15K	-267.410501
Nuclear repulsion energy	269.752556

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3761	3402	0.08
2	A	3727	3371	1.25
3	A	3262	2950	79.59
4	A	3233	2924	93.82
5	A	3180	2876	16.33
6	A	3170	2867	43.67
7	A	1855	1678	24.66
8	A	1851	1674	45.97
9	A	1646	1489	8.85
10	A	1640	1483	5.00
11	A	1617	1462	1.01
12	A	1561	1412	9.50
13	A	1511	1366	6.98
14	A	1378	1246	9.85
15	A	1337	1210	30.91
16	A	1183	1070	20.48
17	A	1105	1000	0.39
18	A	1011	915	34.47
19	A	979	886	321.63
20	A	936	847	107.33
21	A	777	703	10.88
22	A	551	499	11.85
23	A	456	412	10.38
24	A	390	352	0.08
25	A	291	263	0.11
26	A	275	249	5.76
27	A	3839	3472	0.04
28	A	3800	3437	0.42
29	A	3254	2943	1.00
30	A	3228	2919	28.87
31	A	3205	2899	58.07
32	A	3169	2866	65.11
33	A	1630	1474	0.68
34	A	1619	1464	0.05
35	A	1552	1403	8.65
36	A	1526	1380	2.32
37	A	1466	1326	0.65
38	A	1286	1163	0.44
39	A	1141	1032	1.09
40	A	1092	988	0.68
41	A	1021	924	0.01
42	A	925	837	0.00
43	A	482	436	1.76
44	A	373	337	16.05
45	A	328	297	5.75
46	A	295	267	87.25
47	A	241	218	0.01
48	A	124	112	2.19

Unscaled Zero Point Vibrational Energy (zpe) 39139.5 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 35397.7 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/6-311G*

A	B	C
0.14772	0.08575	0.08509

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

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.430	0.000
H2	1.472	-0.874	0.868
H3	1.472	-0.874	-0.868
N4	0.112	-2.152	0.000
H5	-0.465	-2.257	0.807
H6	-0.465	-2.257	-0.807
N7	0.901	1.585	0.000
H8	1.496	1.571	-0.804
H9	1.496	1.571	0.804
C10	0.818	-0.883	0.000
C11	-0.871	0.534	-1.253
C12	-0.871	0.534	1.253
H13	-0.268	0.470	-2.156
H14	-0.268	0.470	2.156
H15	-1.615	-0.255	1.297
H16	-1.615	-0.255	-1.297
H17	-1.390	1.485	-1.269
H18	-1.390	1.485	1.269

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1497	2.1497	2.5837	2.8433	2.8433	1.4650	2.0456	2.0456	1.5467	1.5298	1.5298	2.1730	2.1730	2.1812	2.1812	2.1578	2.1578
H2	2.1497		1.7363	2.0584	2.3813	2.9106	2.6699	2.9615	2.4455	1.0872	3.4604	2.7609	3.7392	2.5485	3.1777	3.8211	4.2807	3.7305
H3	2.1497	1.7363		2.0584	2.9106	2.3813	2.6699	2.4455	2.9615	1.0872	2.7609	3.4604	2.5485	3.7392	3.8211	3.1777	3.7305	4.2807
N4	2.5837	2.0584	2.0584		0.9974	0.9974	3.8191	4.0516	4.0516	1.4519	3.1222	3.1222	3.4154	3.4154	2.8742	2.8742	4.1338	4.1338
H5	2.8433	2.3813	2.9106	0.9974		1.6133	4.1566	4.5921	4.3005	2.0457	3.4921	2.8550	4.0313	3.0487	2.3601	3.1232	4.3775	3.8816
H6	2.8433	2.9106	2.3813	0.9974	1.6133		4.1566	4.3005	4.5921	2.0457	2.8550	3.4921	3.0487	4.0313	3.1232	2.3601	3.8816	4.3775
N7	1.4650	2.6699	2.6699	3.8191	4.1566	4.1566		1.0001	1.0001	2.4696	2.4115	2.4115	2.6942	2.6942	3.3755	3.3755	2.6206	2.6206
H8	2.0456	2.9615	2.4455	4.0516	4.5921	4.3005	1.0001		1.6070	2.6693	2.6230	3.3027	2.4805	3.6170	4.1736	3.6402	2.9244	3.5541
H9	2.0456	2.4455	2.9615	4.0516	4.3005	4.5921	1.0001	1.6070		2.6693	3.3027	2.6230	3.6170	2.4805	3.6402	4.1736	3.5541	2.9244
C10	1.5467	1.0872	1.0872	1.4519	2.0457	2.0457	2.4696	2.6693	2.6693		2.5360	2.5360	2.7675	2.7675	2.8276	2.8276	3.4773	3.4773
C11	1.5298	3.4604	2.7609	3.1222	3.4921	2.8550	2.4115	2.6230	3.3027	2.5360		2.5064	1.0875	3.4627	2.7708	1.0847	1.0832	2.7453
C12	1.5298	2.7609	3.4604	3.1222	2.8550	3.4921	2.4115	3.3027	2.6230	2.5360	2.5064		3.4627	1.0875	1.0847	2.7708	2.7453	1.0832
H13	2.1730	3.7392	2.5485	3.4154	4.0313	3.0487	2.6942	2.4805	3.6170	2.7675	1.0875	3.4627		4.3120	3.7762	1.7540	1.7531	3.7445
H14	2.1730	2.5485	3.7392	3.4154	3.0487	4.0313	2.6942	3.6170	2.4805	2.7675	3.4627	1.0875	4.3120		1.7540	3.7762	3.7445	1.7531
H15	2.1812	3.1777	3.8211	2.8742	2.3601	3.1232	3.3755	4.1736	3.6402	2.8276	2.7708	1.0847	3.7762	1.7540		2.5936	3.1082	1.7539
H16	2.1812	3.8211	3.1777	2.8742	3.1232	2.3601	3.3755	3.6402	4.1736	2.8276	1.0847	2.7708	1.7540	3.7762	2.5936		1.7539	3.1082
H17	2.1578	4.2807	3.7305	4.1338	4.3775	3.8816	2.6206	2.9244	3.5541	3.4773	1.0832	2.7453	1.7531	3.7445	3.1082	1.7539		2.5389
H18	2.1578	3.7305	4.2807	4.1338	3.8816	4.3775	2.6206	3.5541	2.9244	3.4773	2.7453	1.0832	3.7445	1.7531	1.7539	3.1082	2.5389

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	110.751	C1	N7	H9	110.751
C1	C10	H2	108.136	C1	C10	H3	108.136
C1	C10	N4	118.968	C1	C11	H13	111.123
C1	C11	H16	111.955	C1	C11	H17	110.161
C1	C12	H14	111.123	C1	C12	H15	111.955
C1	C12	H18	110.161	H2	C10	H3	105.981
H2	C10	N4	107.458	H3	C10	N4	107.458
H5	N4	H6	107.945	H5	N4	C10	111.938
H6	N4	C10	111.938	N7	C1	C10	110.140
N7	C1	C11	107.243	N7	C1	C12	107.243
H8	N7	H9	106.920	C10	C1	C11	111.032
C10	C1	C12	111.032	C11	C1	C12	110.008
H13	C11	H16	107.702	H13	C11	H17	107.732
H14	C12	H15	107.702	H14	C12	H18	107.732
H15	C12	H18	108.009	H16	C11	H17	108.009

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	0.042	0.651	0.653
2	H	0.199	-0.054	-0.009
3	H	0.199	-0.054	-0.009
4	N	-0.826	-1.042	-1.004
5	H	0.331	0.371	0.372
6	H	0.331	0.371	0.372
7	N	-0.813	-1.073	-1.048
8	H	0.329	0.345	0.343
9	H	0.329	0.345	0.343
10	C	-0.185	0.374	0.219
11	C	-0.597	-0.232	-0.316
12	C	-0.597	-0.232	-0.316
13	H	0.199	0.049	0.081
14	H	0.199	0.049	0.081
15	H	0.199	0.005	0.034
16	H	0.199	0.005	0.034
17	H	0.230	0.062	0.085
18	H	0.230	0.062	0.085

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

	x	y	z	Total
	-0.258	-0.071	0.000	0.268
CHELPG
AIM
ESP	-0.306	-0.129	0.000	0.332

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.749	4.734	0.000
y	4.734	-49.054	0.000
z	0.000	0.000	-37.562

Traceless
	x	y	z
x	5.559	4.734	0.000
y	4.734	-11.399	0.000
z	0.000	0.000	5.840

Polar
3z²-r²	11.679
x²-y²	11.306
xy	4.734
xz	0.000
yz	0.000

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

	x	y	z
x	8.266	0.292	0.000
y	0.292	8.369	0.000
z	0.000	0.000	8.549

<r²> (average value of r²) Å²

<r²>	182.902
(<r²>)^1/2	13.524

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

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

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