CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-268.903515
Energy at 298.15K	-268.894421
Nuclear repulsion energy

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3474	3336	0.87
2	A	3433	3297	3.94
3	A	3134	3010	44.44
4	A	3105	2982	57.36
5	A	3044	2923	0.63
6	A	3017	2897	47.91
7	A	1700	1633	17.23
8	A	1695	1628	27.39
9	A	1538	1477	8.12
10	A	1532	1471	4.74
11	A	1503	1444	0.57
12	A	1443	1386	8.89
13	A	1392	1336	9.56
14	A	1270	1219	8.50
15	A	1231	1182	27.08
16	A	1112	1067	8.74
17	A	1029	988	2.21
18	A	934	897	182.88
19	A	905	869	93.57
20	A	877	842	151.09
21	A	731	702	10.18
22	A	512	491	12.20
23	A	423	407	10.01
24	A	360	346	0.14
25	A	263	253	1.75
26	A	255	245	4.12
27	A	3561	3420	0.23
28	A	3519	3379	2.33
29	A	3129	3004	0.80
30	A	3102	2979	15.31
31	A	3057	2936	47.20
32	A	3038	2917	39.70
33	A	1522	1461	0.45
34	A	1513	1453	0.16
35	A	1430	1373	5.85
36	A	1416	1360	4.12
37	A	1362	1308	0.44
38	A	1199	1151	0.38
39	A	1067	1025	1.27
40	A	1013	972	0.94
41	A	951	914	0.16
42	A	863	829	0.14
43	A	455	437	1.29
44	A	354	340	25.91
45	A	319	306	0.03
46	A	294	282	74.42
47	A	220	211	0.21
48	A	123	118	1.33

Unscaled Zero Point Vibrational Energy (zpe) 36707.2 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 35250.0 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 B3LYP/6-31G*

A	B	C
0.14627	0.08460	0.08388

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.438	0.000
H2	1.479	-0.878	0.879
H3	1.479	-0.878	-0.879
N4	0.111	-2.171	0.000
H5	-0.492	-2.246	0.816
H6	-0.492	-2.246	-0.816
N7	0.904	1.606	0.000
H8	1.520	1.557	-0.814
H9	1.520	1.557	0.814
C10	0.818	-0.890	0.000
C11	-0.873	0.535	-1.260
C12	-0.873	0.535	1.260
H13	-0.257	0.489	-2.168
H14	-0.257	0.489	2.168
H15	-1.601	-0.283	1.306
H16	-1.601	-0.283	-1.306
H17	-1.419	1.483	-1.271
H18	-1.419	1.483	1.271

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1659	2.1659	2.6108	2.8480	2.8480	1.4770	2.0551	2.0551	1.5593	1.5356	1.5356	2.1839	2.1839	2.1879	2.1879	2.1733	2.1733
H2	2.1659		1.7589	2.0768	2.3999	2.9379	2.6966	2.9659	2.4360	1.0999	3.4788	2.7697	3.7642	2.5578	3.1651	3.8226	4.3126	3.7587
H3	2.1659	1.7589		2.0768	2.9379	2.3999	2.6966	2.4360	2.9659	1.0999	2.7697	3.4788	2.5578	3.7642	3.8226	3.1651	3.7587	4.3126
N4	2.6108	2.0768	2.0768		1.0182	1.0182	3.8585	4.0667	4.0667	1.4630	3.1428	3.1428	3.4509	3.4509	2.8637	2.8637	4.1605	4.1605
H5	2.8480	2.3999	2.9379	1.0182		1.6329	4.1774	4.6006	4.3021	2.0551	3.4914	2.8419	4.0547	3.0595	2.3069	3.0963	4.3730	3.8695
H6	2.8480	2.9379	2.3999	1.0182	1.6329		4.1774	4.3021	4.6006	2.0551	2.8419	3.4914	3.0595	4.0547	3.0963	2.3069	3.8695	4.3730
N7	1.4770	2.6966	2.6966	3.8585	4.1774	4.1774		1.0214	1.0214	2.4967	2.4270	2.4270	2.7014	2.7014	3.3980	3.3980	2.6514	2.6514
H8	2.0551	2.9659	2.4360	4.0667	4.6006	4.3021	1.0214		1.6275	2.6719	2.6393	3.3265	2.4765	3.6318	4.1968	3.6554	2.9754	3.6041
H9	2.0551	2.4360	2.9659	4.0667	4.3021	4.6006	1.0214	1.6275		2.6719	3.3265	2.6393	3.6318	2.4765	3.6554	4.1968	3.6041	2.9754
C10	1.5593	1.0999	1.0999	1.4630	2.0551	2.0551	2.4967	2.6719	2.6719		2.5449	2.5449	2.7852	2.7852	2.8150	2.8150	3.5004	3.5004
C11	1.5356	3.4788	2.7697	3.1428	3.4914	2.8419	2.4270	2.6393	3.3265	2.5449		2.5191	1.0983	3.4827	2.7895	1.0959	1.0943	2.7569
C12	1.5356	2.7697	3.4788	3.1428	2.8419	3.4914	2.4270	3.3265	2.6393	2.5449	2.5191		3.4827	1.0983	1.0959	2.7895	2.7569	1.0943
H13	2.1839	3.7642	2.5578	3.4509	4.0547	3.0595	2.7014	2.4765	3.6318	2.7852	1.0983	3.4827		4.3361	3.8037	1.7727	1.7732	3.7637
H14	2.1839	2.5578	3.7642	3.4509	3.0595	4.0547	2.7014	3.6318	2.4765	2.7852	3.4827	1.0983	4.3361		1.7727	3.8037	3.7637	1.7732
H15	2.1879	3.1651	3.8226	2.8637	2.3069	3.0963	3.3980	4.1968	3.6554	2.8150	2.7895	1.0959	3.8037	1.7727		2.6120	3.1292	1.7757
H16	2.1879	3.8226	3.1651	2.8637	3.0963	2.3069	3.3980	3.6554	4.1968	2.8150	1.0959	2.7895	1.7727	3.8037	2.6120		1.7757	3.1292
H17	2.1733	4.3126	3.7587	4.1605	4.3730	3.8695	2.6514	2.9754	3.6041	3.5004	1.0943	2.7569	1.7732	3.7637	3.1292	1.7757		2.5417
H18	2.1733	3.7587	4.3126	4.1605	3.8695	4.3730	2.6514	3.6041	2.9754	3.5004	2.7569	1.0943	3.7637	1.7732	1.7757	3.1292	2.5417

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	109.286	C1	N7	H9	109.286
C1	C10	H2	107.872	C1	C10	H3	107.872
C1	C10	N4	119.427	C1	C11	H13	110.921
C1	C11	H16	111.483	C1	C11	H17	110.319
C1	C12	H14	110.921	C1	C12	H15	111.483
C1	C12	H18	110.319	H2	C10	H3	106.243
H2	C10	N4	107.362	H3	C10	N4	107.362
H5	N4	H6	106.606	H5	N4	C10	110.572
H6	N4	C10	110.572	N7	C1	C10	110.566
N7	C1	C11	107.263	N7	C1	C12	107.263
H8	N7	H9	105.659	C10	C1	C11	110.665
C10	C1	C12	110.665	C11	C1	C12	110.307
H13	C11	H16	107.770	H13	C11	H17	107.912
H14	C12	H15	107.770	H14	C12	H18	107.912
H15	C12	H18	108.309	H16	C11	H17	108.309

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	0.179	0.480	0.470
2	H	0.127	-0.047	-0.008
3	H	0.127	-0.047	-0.008
4	N	-0.710	-0.945	-0.915
5	H	0.298	0.343	0.345
6	H	0.298	0.343	0.345
7	N	-0.708	-0.938	-0.915
8	H	0.289	0.312	0.312
9	H	0.289	0.312	0.312
10	C	-0.147	0.350	0.221
11	C	-0.442	-0.190	-0.266
12	C	-0.442	-0.190	-0.266
13	H	0.132	0.044	0.074
14	H	0.132	0.044	0.074
15	H	0.129	0.003	0.031
16	H	0.129	0.003	0.031
17	H	0.160	0.060	0.082
18	H	0.160	0.060	0.082

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

	x	y	z	Total
	-0.290	-0.063	0.000	0.297
CHELPG	-0.309	-0.111	0.000	0.329
AIM
ESP	-0.333	-0.116	0.000	0.353

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	184.381
(<r²>)^1/2	13.579

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

using model chemistry: G3B3

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: G3B3

States and conformations

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