CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-269.136820
Energy at 298.15K	-269.151584
Nuclear repulsion energy	269.508808

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3382	0.82
2	A	3505	3345	3.95
3	A	3147	3003	48.76
4	A	3120	2978	58.64
5	A	3052	2913	0.63
6	A	3030	2892	53.20
7	A	1723	1644	25.14
8	A	1717	1639	40.07
9	A	1529	1459	13.65
10	A	1523	1454	7.94
11	A	1488	1420	0.55
12	A	1430	1364	14.15
13	A	1382	1319	5.77
14	A	1278	1220	7.62
15	A	1237	1181	23.70
16	A	1131	1080	14.65
17	A	1030	983	0.58
18	A	940	897	75.64
19	A	905	864	187.58
20	A	866	827	181.47
21	A	743	709	20.90
22	A	511	488	13.52
23	A	423	403	11.44
24	A	360	344	0.06
25	A	271	258	0.31
26	A	254	242	6.12
27	A	3628	3463	0.03
28	A	3586	3422	1.30
29	A	3142	2998	0.58
30	A	3117	2975	17.77
31	A	3072	2932	45.39
32	A	3046	2907	48.06
33	A	1512	1443	1.17
34	A	1501	1433	0.06
35	A	1434	1368	3.35
36	A	1408	1344	15.35
37	A	1363	1301	0.21
38	A	1199	1145	0.37
39	A	1075	1026	1.25
40	A	1007	961	0.64
41	A	953	910	0.36
42	A	862	823	0.26
43	A	453	433	1.73
44	A	353	337	20.93
45	A	313	299	1.31
46	A	286	273	80.27
47	A	226	215	0.64
48	A	122	116	1.49

Unscaled Zero Point Vibrational Energy (zpe) 36897.4 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 35214.8 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 mPW1PW91/6-311G*

A	B	C
0.14817	0.08576	0.08509

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.434	0.000
H2	1.475	-0.868	0.875
H3	1.475	-0.868	-0.875
N4	0.111	-2.153	0.000
H5	-0.481	-2.243	0.816
H6	-0.481	-2.243	-0.816
N7	0.898	1.594	0.000
H8	1.506	1.554	-0.812
H9	1.506	1.554	0.812
C10	0.813	-0.883	0.000
C11	-0.868	0.530	-1.250
C12	-0.868	0.530	1.250
H13	-0.258	0.469	-2.157
H14	-0.258	0.469	2.157
H15	-1.608	-0.272	1.290
H16	-1.608	-0.272	-1.290
H17	-1.399	1.483	-1.267
H18	-1.399	1.483	1.267

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	2.5902	2.8396	2.8396	1.4666	2.0445	2.0445	1.5479	1.5244	1.5244	2.1730	2.1730	2.1788	2.1788	2.1592	2.1592
H2	2.1535		1.7494	2.0684	2.3914	2.9278	2.6756	2.9516	2.4231	1.0969	3.4579	2.7540	3.7397	2.5371	3.1671	3.8134	4.2866	3.7337
H3	2.1535	1.7494		2.0684	2.9278	2.3914	2.6756	2.4231	2.9516	1.0969	2.7540	3.4579	2.5371	3.7397	3.8134	3.1671	3.7337	4.2866
N4	2.5902	2.0684	2.0684		1.0115	1.0115	3.8290	4.0435	4.0435	1.4522	3.1178	3.1178	3.4155	3.4155	2.8555	2.8555	4.1362	4.1362
H5	2.8396	2.3914	2.9278	1.0115		1.6311	4.1575	4.5836	4.2850	2.0470	3.4789	2.8331	4.0297	3.0334	2.3186	3.0956	4.3659	3.8635
H6	2.8396	2.9278	2.3914	1.0115	1.6311		4.1575	4.2850	4.5836	2.0470	2.8331	3.4789	3.0334	4.0297	3.0956	2.3186	3.8635	4.3659
N7	1.4666	2.6756	2.6756	3.8290	4.1575	4.1575		1.0148	1.0148	2.4777	2.4107	2.4107	2.6939	2.6939	3.3801	3.3801	2.6258	2.6258
H8	2.0445	2.9516	2.4231	4.0435	4.5836	4.2850	1.0148		1.6237	2.6599	2.6218	3.3064	2.4699	3.6202	4.1768	3.6412	2.9409	3.5728
H9	2.0445	2.4231	2.9516	4.0435	4.2850	4.5836	1.0148	1.6237		2.6599	3.3064	2.6218	3.6202	2.4699	3.6412	4.1768	3.5728	2.9409
C10	1.5479	1.0969	1.0969	1.4522	2.0470	2.0470	2.4777	2.6599	2.6599		2.5266	2.5266	2.7620	2.7620	2.8101	2.8101	3.4778	3.4778
C11	1.5244	3.4579	2.7540	3.1178	3.4789	2.8331	2.4107	2.6218	3.3064	2.5266		2.4994	1.0949	3.4616	2.7639	1.0924	1.0910	2.7433
C12	1.5244	2.7540	3.4579	3.1178	2.8331	3.4789	2.4107	3.3064	2.6218	2.5266	2.4994		3.4616	1.0949	1.0924	2.7639	2.7433	1.0910
H13	2.1730	3.7397	2.5371	3.4155	4.0297	3.0334	2.6939	2.4699	3.6202	2.7620	1.0949	3.4616		4.3145	3.7750	1.7672	1.7666	3.7494
H14	2.1730	2.5371	3.7397	3.4155	3.0334	4.0297	2.6939	3.6202	2.4699	2.7620	3.4616	1.0949	4.3145		1.7672	3.7750	3.7494	1.7666
H15	2.1788	3.1671	3.8134	2.8555	2.3186	3.0956	3.3801	4.1768	3.6412	2.8101	2.7639	1.0924	3.7750	1.7672		2.5790	3.1086	1.7680
H16	2.1788	3.8134	3.1671	2.8555	3.0956	2.3186	3.3801	3.6412	4.1768	2.8101	1.0924	2.7639	1.7672	3.7750	2.5790		1.7680	3.1086
H17	2.1592	4.2866	3.7337	4.1362	4.3659	3.8635	2.6258	2.9409	3.5728	3.4778	1.0910	2.7433	1.7666	3.7494	3.1086	1.7680		2.5349
H18	2.1592	3.7337	4.2866	4.1362	3.8635	4.3659	2.6258	3.5728	2.9409	3.4778	2.7433	1.0910	3.7494	1.7666	1.7680	3.1086	2.5349

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	109.615	C1	N7	H9	109.615
C1	C10	H2	107.810	C1	C10	H3	107.810
C1	C10	N4	119.361	C1	C11	H13	111.051
C1	C11	H16	111.675	C1	C11	H17	110.195
C1	C12	H14	111.051	C1	C12	H15	111.675
C1	C12	H18	110.195	H2	C10	H3	105.774
H2	C10	N4	107.659	H3	C10	N4	107.659
H5	N4	H6	107.468	H5	N4	C10	111.115
H6	N4	C10	111.115	N7	C1	C10	110.531
N7	C1	C11	107.398	N7	C1	C12	107.398
H8	N7	H9	106.254	C10	C1	C11	110.643
C10	C1	C12	110.643	C11	C1	C12	110.125
H13	C11	H16	107.792	H13	C11	H17	107.840
H14	C12	H15	107.792	H14	C12	H18	107.840
H15	C12	H18	108.148	H16	C11	H17	108.148

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.033
2	H	0.211
3	H	0.211
4	N	-0.747
5	H	0.323
6	H	0.323
7	N	-0.729
8	H	0.320
9	H	0.320
10	C	-0.269
11	C	-0.627
12	C	-0.627
13	H	0.212
14	H	0.212
15	H	0.209
16	H	0.209
17	H	0.241
18	H	0.241

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

	x	y	z	Total
	-0.259	-0.090	0.000	0.274
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.519	4.688	0.000
y	4.688	-48.437	0.000
z	0.000	0.000	-37.326

Traceless
	x	y	z
x	5.363	4.688	0.000
y	4.688	-11.015	0.000
z	0.000	0.000	5.652

Polar
3z²-r²	11.304
x²-y²	10.919
xy	4.688
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>	182.535
(<r²>)^1/2	13.511

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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