CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-267.387681
Energy at 298.15K	-267.402814
Nuclear repulsion energy	269.351552

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3741	3407	1.45
2	A	3710	3378	0.83
3	A	3255	2964	69.22
4	A	3229	2941	77.36
5	A	3169	2886	8.24
6	A	3160	2877	43.04
7	A	1785	1625	22.23
8	A	1780	1621	38.34
9	A	1613	1469	6.14
10	A	1604	1461	6.21
11	A	1590	1448	2.07
12	A	1534	1397	11.11
13	A	1489	1356	3.58
14	A	1366	1244	9.01
15	A	1325	1206	28.06
16	A	1178	1073	29.53
17	A	1092	995	1.74
18	A	1002	912	12.44
19	A	937	853	263.06
20	A	903	822	90.94
21	A	774	705	14.84
22	A	550	500	11.68
23	A	460	419	9.51
24	A	390	355	0.11
25	A	286	260	0.29
26	A	276	251	4.95
27	A	3827	3485	2.94
28	A	3792	3453	0.50
29	A	3247	2957	0.74
30	A	3225	2936	25.95
31	A	3199	2913	47.37
32	A	3159	2877	56.06
33	A	1598	1455	0.35
34	A	1585	1443	0.01
35	A	1528	1392	10.66
36	A	1499	1365	1.55
37	A	1443	1314	0.60
38	A	1265	1152	0.29
39	A	1127	1026	0.63
40	A	1076	980	0.66
41	A	1011	920	0.10
42	A	917	835	0.01
43	A	483	440	1.74
44	A	373	340	10.27
45	A	312	284	0.81
46	A	279	254	78.22
47	A	232	211	0.11
48	A	119	108	1.98

Unscaled Zero Point Vibrational Energy (zpe) 38745.8 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 35282.0 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 HF/aug-cc-pVDZ

A	B	C
0.14718	0.08567	0.08503

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.430	0.000
H2	1.472	-0.876	0.874
H3	1.472	-0.876	-0.874
N4	0.105	-2.151	0.000
H5	-0.475	-2.258	0.809
H6	-0.475	-2.258	-0.809
N7	0.907	1.582	0.000
H8	1.505	1.572	-0.807
H9	1.505	1.572	0.807
C10	0.817	-0.885	0.000
C11	-0.871	0.536	-1.255
C12	-0.871	0.536	1.255
H13	-0.261	0.479	-2.160
H14	-0.261	0.479	2.160
H15	-1.610	-0.264	1.298
H16	-1.610	-0.264	-1.298
H17	-1.400	1.487	-1.266
H18	-1.400	1.487	1.266

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1535	2.1535	2.5835	2.8479	2.8479	1.4660	2.0537	2.0537	1.5483	1.5315	1.5315	2.1758	2.1758	2.1820	2.1820	2.1628	2.1628
H2	2.1535		1.7477	2.0638	2.3891	2.9217	2.6688	2.9694	2.4491	1.0921	3.4665	2.7620	3.7472	2.5482	3.1712	3.8203	4.2906	3.7397
H3	2.1535	1.7477		2.0638	2.9217	2.3891	2.6688	2.4491	2.9694	1.0921	2.7620	3.4665	2.5482	3.7472	3.8203	3.1712	3.7397	4.2906
N4	2.5835	2.0638	2.0638		1.0013	1.0013	3.8181	4.0584	4.0584	1.4529	3.1218	3.1218	3.4229	3.4229	2.8615	2.8615	4.1356	4.1356
H5	2.8479	2.3891	2.9217	1.0013		1.6182	4.1610	4.6046	4.3119	2.0523	3.4964	2.8570	4.0441	3.0603	2.3464	3.1157	4.3807	3.8852
H6	2.8479	2.9217	2.3891	1.0013	1.6182		4.1610	4.3119	4.6046	2.0523	2.8570	3.4964	3.0603	4.0441	3.1157	2.3464	3.8852	4.3807
N7	1.4660	2.6688	2.6688	3.8181	4.1610	4.1610		1.0036	1.0036	2.4681	2.4153	2.4153	2.6915	2.6915	3.3812	3.3812	2.6330	2.6330
H8	2.0537	2.9694	2.4491	4.0584	4.6046	4.3119	1.0036		1.6131	2.6756	2.6306	3.3120	2.4782	3.6206	4.1839	3.6491	2.9414	3.5686
H9	2.0537	2.4491	2.9694	4.0584	4.3119	4.6046	1.0036	1.6131		2.6756	3.3120	2.6306	3.6206	2.4782	3.6491	4.1839	3.5686	2.9414
C10	1.5483	1.0921	1.0921	1.4529	2.0523	2.0523	2.4681	2.6756	2.6756		2.5383	2.5383	2.7725	2.7725	2.8220	2.8220	3.4846	3.4846
C11	1.5315	3.4665	2.7620	3.1218	3.4964	2.8570	2.4153	2.6306	3.3120	2.5383		2.5104	1.0924	3.4693	2.7760	1.0898	1.0887	2.7458
C12	1.5315	2.7620	3.4665	3.1218	2.8570	3.4964	2.4153	3.3120	2.6306	2.5383	2.5104		3.4693	1.0924	1.0898	2.7760	2.7458	1.0887
H13	2.1758	3.7472	2.5482	3.4229	4.0441	3.0603	2.6915	2.4782	3.6206	2.7725	1.0924	3.4693		4.3191	3.7856	1.7651	1.7641	3.7475
H14	2.1758	2.5482	3.7472	3.4229	3.0603	4.0441	2.6915	3.6206	2.4782	2.7725	3.4693	1.0924	4.3191		1.7651	3.7856	3.7475	1.7641
H15	2.1820	3.1712	3.8203	2.8615	2.3464	3.1157	3.3812	4.1839	3.6491	2.8220	2.7760	1.0898	3.7856	1.7651		2.5967	3.1122	1.7644
H16	2.1820	3.8203	3.1712	2.8615	3.1157	2.3464	3.3812	3.6491	4.1839	2.8220	1.0898	2.7760	1.7651	3.7856	2.5967		1.7644	3.1122
H17	2.1628	4.2906	3.7397	4.1356	4.3807	3.8852	2.6330	2.9414	3.5686	3.4846	1.0887	2.7458	1.7641	3.7475	3.1122	1.7644		2.5311
H18	2.1628	3.7397	4.2906	4.1356	3.8852	4.3807	2.6330	3.5686	2.9414	3.4846	2.7458	1.0887	3.7475	1.7641	1.7644	3.1122	2.5311

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	111.142	C1	N7	H9	111.142
C1	C10	H2	108.040	C1	C10	H3	108.040
C1	C10	N4	118.785	C1	C11	H13	110.928
C1	C11	H16	111.584	C1	C11	H17	110.112
C1	C12	H14	110.928	C1	C12	H15	111.584
C1	C12	H18	110.112	H2	C10	H3	106.289
H2	C10	N4	107.522	H3	C10	N4	107.522
H5	N4	H6	107.809	H5	N4	C10	112.183
H6	N4	C10	112.183	N7	C1	C10	109.899
N7	C1	C11	107.349	N7	C1	C12	107.349
H8	N7	H9	106.963	C10	C1	C11	111.010
C10	C1	C12	111.010	C11	C1	C12	110.089
H13	C11	H16	107.964	H13	C11	H17	107.954
H14	C12	H15	107.964	H14	C12	H18	107.954
H15	C12	H18	108.174	H16	C11	H17	108.174

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-3.463
2	H	-0.084
3	H	-0.084
4	N	-0.418
5	H	-0.001
6	H	-0.001
7	N	0.007
8	H	-0.045
9	H	-0.045
10	C	1.618
11	C	1.307
12	C	1.307
13	H	-0.039
14	H	-0.039
15	H	-0.015
16	H	-0.015
17	H	0.004
18	H	0.004

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

	x	y	z	Total
	-0.294	-0.064	0.000	0.301
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.087	4.311	0.000
y	4.311	-49.143	0.000
z	0.000	0.000	-37.717

Traceless
	x	y	z
x	5.343	4.311	0.000
y	4.311	-11.241	0.000
z	0.000	0.000	5.898

Polar
3z²-r²	11.796
x²-y²	11.056
xy	4.311
xz	0.000
yz	0.000

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>	183.322
(<r²>)^1/2	13.540

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

using model chemistry: HF/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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