CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-269.006386
Energy at 298.15K	-269.021141
HF Energy	-269.006386
Nuclear repulsion energy	269.382748

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3527	3340	0.03
2	A	3463	3280	1.16
3	A	3169	3001	33.48
4	A	3144	2977	41.76
5	A	3071	2908	0.16
6	A	3059	2897	42.74
7	A	1700	1609	19.70
8	A	1694	1604	33.96
9	A	1538	1456	9.17
10	A	1529	1448	5.11
11	A	1503	1423	1.01
12	A	1443	1366	12.21
13	A	1393	1319	6.92
14	A	1295	1226	6.78
15	A	1253	1186	29.63
16	A	1144	1083	12.10
17	A	1039	983	1.34
18	A	955	904	100.56
19	A	932	883	150.33
20	A	883	836	172.17
21	A	750	710	17.11
22	A	516	489	13.72
23	A	432	410	12.11
24	A	366	347	0.07
25	A	269	255	5.45
26	A	248	235	1.10
27	A	3617	3426	0.29
28	A	3553	3365	0.26
29	A	3165	2997	0.26
30	A	3141	2975	12.27
31	A	3106	2941	34.99
32	A	3066	2903	34.85
33	A	1522	1441	0.59
34	A	1508	1428	0.13
35	A	1440	1364	6.79
36	A	1411	1336	7.19
37	A	1365	1292	0.01
38	A	1196	1133	0.40
39	A	1077	1020	0.96
40	A	1008	955	0.85
41	A	956	905	0.45
42	A	870	824	0.09
43	A	460	436	2.23
44	A	359	340	25.30
45	A	328	311	0.98
46	A	307	290	77.79
47	A	210	199	1.36
48	A	103	97	1.18

Unscaled Zero Point Vibrational Energy (zpe) 37039.9 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 35076.8 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 M06-2X/6-31G*

A	B	C
0.14790	0.08603	0.08530

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.376	0.220	0.000
H2	1.493	0.821	0.892
H3	1.493	0.821	-0.892
N4	1.945	-0.996	0.000
H5	1.700	-1.540	0.821
H6	1.700	-1.540	-0.821
N7	-0.916	1.586	0.000
H8	-0.552	2.073	-0.823
H9	-0.552	2.073	0.823
C10	1.180	0.265	0.000
C11	-0.916	-0.487	-1.251
C12	-0.916	-0.487	1.251
H13	-0.570	0.028	-2.154
H14	-0.570	0.028	2.154
H15	-0.583	-1.518	1.299
H16	-0.583	-1.518	-1.299
H17	-2.008	-0.466	-1.237
H18	-2.008	-0.466	1.237

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1561	2.1561	2.6203	2.8428	2.8428	1.4687	2.0348	2.0348	1.5564	1.5352	1.5352	2.1709	2.1709	2.1801	2.1801	2.1597	2.1597
H2	2.1561		1.7847	2.0738	2.3711	2.9243	2.6803	2.9482	2.3987	1.0967	3.4795	2.7643	3.7633	2.5447	3.1540	3.8188	4.2947	3.7457
H3	2.1561	1.7847		2.0738	2.9243	2.3711	2.6803	2.3987	2.9482	1.0967	2.7643	3.4795	2.5447	3.7633	3.8188	3.1540	3.7457	4.2947
N4	2.6203	2.0738	2.0738		1.0150	1.0150	3.8538	4.0410	4.0410	1.4750	3.1641	3.1641	3.4661	3.4661	2.8903	2.8903	4.1761	4.1761
H5	2.8428	2.3711	2.9243	1.0150		1.6415	4.1581	4.5637	4.2573	2.0502	3.4994	2.8529	4.0572	3.0643	2.3329	3.1155	4.3747	3.8831
H6	2.8428	2.9243	2.3711	1.0150	1.6415		4.1581	4.2573	4.5637	2.0502	2.8529	3.4994	3.0643	4.0572	3.1155	2.3329	3.8831	4.3747
N7	1.4687	2.6803	2.6803	3.8538	4.1581	4.1581		1.0232	1.0232	2.4774	2.4210	2.4210	2.6804	2.6804	3.3815	3.3815	2.6327	2.6327
H8	2.0348	2.9482	2.3987	4.0410	4.5637	4.2573	1.0232		1.6463	2.6353	2.6204	3.3144	2.4394	3.6114	4.1713	3.6227	2.9554	3.5785
H9	2.0348	2.3987	2.9482	4.0410	4.2573	4.5637	1.0232	1.6463		2.6353	3.3144	2.6204	3.6114	2.4394	3.6227	4.1713	3.5785	2.9554
C10	1.5564	1.0967	1.0967	1.4750	2.0502	2.0502	2.4774	2.6353	2.6353		2.5543	2.5543	2.7853	2.7853	2.8245	2.8245	3.4968	3.4968
C11	1.5352	3.4795	2.7643	3.1641	3.4994	2.8529	2.4210	2.6204	3.3144	2.5543		2.5020	1.0952	3.4607	2.7706	1.0851	1.0924	2.7168
C12	1.5352	2.7643	3.4795	3.1641	2.8529	3.4994	2.4210	3.3144	2.6204	2.5543	2.5020		3.4607	1.0952	1.0851	2.7706	2.7168	1.0924
H13	2.1709	3.7633	2.5447	3.4661	4.0572	3.0643	2.6804	2.4394	3.6114	2.7853	1.0952	3.4607		4.3072	3.7830	1.7672	1.7755	3.7155
H14	2.1709	2.5447	3.7633	3.4661	3.0643	4.0572	2.6804	3.6114	2.4394	2.7853	3.4607	1.0952	4.3072		1.7672	3.7830	3.7155	1.7755
H15	2.1801	3.1540	3.8188	2.8903	2.3329	3.1155	3.3815	4.1713	3.6227	2.8245	2.7706	1.0851	3.7830	1.7672		2.5975	3.0930	1.7727
H16	2.1801	3.8188	3.1540	2.8903	3.1155	2.3329	3.3815	3.6227	4.1713	2.8245	1.0851	2.7706	1.7672	3.7830	2.5975		1.7727	3.0930
H17	2.1597	4.2947	3.7457	4.1761	4.3747	3.8831	2.6327	2.9554	3.5785	3.4968	1.0924	2.7168	1.7755	3.7155	3.0930	1.7727		2.4731
H18	2.1597	3.7457	4.2947	4.1761	3.8831	4.3747	2.6327	3.5785	2.9554	3.4968	2.7168	1.0924	3.7155	1.7755	1.7727	3.0930	2.4731

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	108.153	C1	N7	H9	108.153
C1	C10	H2	107.445	C1	C10	H3	107.445
C1	C10	N4	119.596	C1	C11	H13	110.118
C1	C11	H16	111.454	C1	C11	H17	109.401
C1	C12	H14	110.118	C1	C12	H15	111.454
C1	C12	H18	109.401	H2	C10	H3	108.910
H2	C10	N4	106.562	H3	C10	N4	106.562
H5	N4	H6	107.926	H5	N4	C10	109.463
H6	N4	C10	109.463	N7	C1	C10	109.922
N7	C1	C11	107.385	N7	C1	C12	107.385
H8	N7	H9	107.124	C10	C1	C11	111.416
C10	C1	C12	111.416	C11	C1	C12	109.154
H13	C11	H16	108.293	H13	C11	H17	108.512
H14	C12	H15	108.293	H14	C12	H18	108.512
H15	C12	H18	109.002	H16	C11	H17	109.002

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.114
2	H	0.143
3	H	0.143
4	N	-0.748
5	H	0.315
6	H	0.315
7	N	-0.733
8	H	0.306
9	H	0.306
10	C	-0.159
11	C	-0.468
12	C	-0.468
13	H	0.147
14	H	0.147
15	H	0.142
16	H	0.142
17	H	0.179
18	H	0.179

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

	x	y	z	Total
	-0.133	-0.251	0.000	0.284
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.429	3.092	0.000
y	3.092	-36.265	0.000
z	0.000	0.000	-37.203

Traceless
	x	y	z
x	-12.695	3.092	0.000
y	3.092	7.051	0.000
z	0.000	0.000	5.644

Polar
3z²-r²	11.288
x²-y²	-13.164
xy	3.092
xz	0.000
yz	0.000

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

	x	y	z
x	7.949	-0.259	0.000
y	-0.259	8.657	0.000
z	0.000	0.000	8.496

<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: M06-2X/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: M06-2X/6-31G*

States and conformations

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