CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-49.618218
Energy at 298.15K	-49.632724
Nuclear repulsion energy	153.592203

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3478	3359	1.35
2	A	3444	3326	3.80
3	A	3126	3018	66.02
4	A	3100	2994	85.74
5	A	3036	2932	1.36
6	A	3017	2914	53.69
7	A	1674	1616	9.87
8	A	1673	1616	32.41
9	A	1509	1458	11.62
10	A	1503	1452	6.22
11	A	1472	1422	0.49
12	A	1417	1368	11.91
13	A	1365	1318	7.56
14	A	1255	1212	11.80
15	A	1206	1165	35.89
16	A	1085	1048	13.46
17	A	1011	976	0.39
18	A	924	893	173.94
19	A	901	870	77.36
20	A	863	833	146.04
21	A	719	694	9.64
22	A	493	477	12.00
23	A	409	395	10.30
24	A	350	338	0.04
25	A	256	247	1.44
26	A	248	239	5.69
27	A	3569	3446	0.25
28	A	3532	3411	1.72
29	A	3120	3013	2.04
30	A	3096	2989	23.54
31	A	3060	2955	51.05
32	A	3030	2926	55.49
33	A	1495	1443	0.82
34	A	1483	1432	0.11
35	A	1413	1364	9.79
36	A	1389	1341	4.42
37	A	1337	1291	0.87
38	A	1175	1135	1.23
39	A	1052	1016	1.92
40	A	992	958	0.61
41	A	934	902	0.54
42	A	845	816	0.18
43	A	440	424	2.32
44	A	343	331	25.69
45	A	298	288	6.99
46	A	270	260	78.97
47	A	221	214	0.22
48	A	110	106	2.41

Unscaled Zero Point Vibrational Energy (zpe) 36367.2 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 35119.8 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 B3LYP/CEP-31G*

A	B	C
0.14387	0.08319	0.08264

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.441	0.000
H2	1.507	-0.868	0.887
H3	1.507	-0.868	-0.887
N4	0.140	-2.186	0.000
H5	-0.470	-2.254	0.821
H6	-0.470	-2.254	-0.821
N7	0.900	1.633	0.000
H8	1.519	1.583	-0.818
H9	1.519	1.583	0.818
C10	0.844	-0.882	0.000
C11	-0.882	0.532	-1.268
C12	-0.882	0.532	1.268
H13	-0.265	0.483	-2.185
H14	-0.265	0.483	2.185
H15	-1.618	-0.291	1.311
H16	-1.618	-0.291	-1.311
H17	-1.433	1.486	-1.278
H18	-1.433	1.486	1.278

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1845	2.1845	2.6310	2.8560	2.8560	1.4933	2.0689	2.0689	1.5698	1.5473	1.5473	2.2012	2.2012	2.2070	2.2070	2.1863	2.1863
H2	2.1845		1.7742	2.0957	2.4145	2.9568	2.7224	2.9859	2.4521	1.1072	3.5088	2.7951	3.7951	2.5789	3.2055	3.8635	4.3446	3.7868
H3	2.1845	1.7742		2.0957	2.9568	2.4145	2.7224	2.4521	2.9859	1.1072	2.7951	3.5088	2.5789	3.7951	3.8635	3.2055	3.7868	4.3446
N4	2.6310	2.0957	2.0957		1.0246	1.0246	3.8939	4.0958	4.0958	1.4821	3.1683	3.1683	3.4732	3.4732	2.8981	2.8981	4.1946	4.1946
H5	2.8560	2.4145	2.9568	1.0246		1.6418	4.2018	4.6217	4.3213	2.0692	3.5059	2.8510	4.0703	3.0649	2.3261	3.1169	4.3958	3.8892
H6	2.8560	2.9568	2.4145	1.0246	1.6418		4.2018	4.3213	4.6217	2.0692	2.8510	3.5059	3.0649	4.0703	3.1169	2.3261	3.8892	4.3958
N7	1.4933	2.7224	2.7224	3.8939	4.2018	4.2018		1.0273	1.0273	2.5157	2.4487	2.4487	2.7298	2.7298	3.4288	3.4288	2.6641	2.6641
H8	2.0689	2.9859	2.4521	4.0958	4.6217	4.3213	1.0273		1.6363	2.6834	2.6596	3.3501	2.5019	3.6619	4.2287	3.6868	2.9893	3.6220
H9	2.0689	2.4521	2.9859	4.0958	4.3213	4.6217	1.0273	1.6363		2.6834	3.3501	2.6596	3.6619	2.5019	3.6868	4.2287	3.6220	2.9893
C10	1.5698	1.1072	1.1072	1.4821	2.0692	2.0692	2.5157	2.6834	2.6834		2.5667	2.5667	2.8052	2.8052	2.8513	2.8513	3.5257	3.5257
C11	1.5473	3.5088	2.7951	3.1683	3.5059	2.8510	2.4487	2.6596	3.3501	2.5667		2.5358	1.1062	3.5077	2.8048	1.1042	1.1022	2.7745
C12	1.5473	2.7951	3.5088	3.1683	2.8510	3.5059	2.4487	3.3501	2.6596	2.5667	2.5358		3.5077	1.1062	1.1042	2.8048	2.7745	1.1022
H13	2.2012	3.7951	2.5789	3.4732	4.0703	3.0649	2.7298	2.5019	3.6619	2.8052	1.1062	3.5077		4.3695	3.8272	1.7868	1.7865	3.7897
H14	2.2012	2.5789	3.7951	3.4732	3.0649	4.0703	2.7298	3.6619	2.5019	2.8052	3.5077	1.1062	4.3695		1.7868	3.8272	3.7897	1.7865
H15	2.2070	3.2055	3.8635	2.8981	2.3261	3.1169	3.4288	4.2287	3.6868	2.8513	2.8048	1.1042	3.8272	1.7868		2.6216	3.1458	1.7872
H16	2.2070	3.8635	3.2055	2.8981	3.1169	2.3261	3.4288	3.6868	4.2287	2.8513	1.1042	2.8048	1.7868	3.8272	2.6216		1.7872	3.1458
H17	2.1863	4.3446	3.7868	4.1946	4.3958	3.8892	2.6641	2.9893	3.6220	3.5257	1.1022	2.7745	1.7865	3.7897	3.1458	1.7872		2.5565
H18	2.1863	3.7868	4.3446	4.1946	3.8892	4.3958	2.6641	3.6220	2.9893	3.5257	2.7745	1.1022	3.7897	1.7865	1.7872	3.1458	2.5565

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	108.921	C1	N7	H9	108.921
C1	C10	H2	108.135	C1	C10	H3	108.135
C1	C10	N4	119.070	C1	C11	H13	111.009
C1	C11	H16	111.593	C1	C11	H17	110.073
C1	C12	H14	111.009	C1	C12	H15	111.593
C1	C12	H18	110.073	H2	C10	H3	106.494
H2	C10	N4	107.183	H3	C10	N4	107.183
H5	N4	H6	106.483	H5	N4	C10	109.928
H6	N4	C10	109.928	N7	C1	C10	110.401
N7	C1	C11	107.272	N7	C1	C12	107.272
H8	N7	H9	105.575	C10	C1	C11	110.857
C10	C1	C12	110.857	C11	C1	C12	110.057
H13	C11	H16	107.869	H13	C11	H17	107.982
H14	C12	H15	107.869	H14	C12	H18	107.982
H15	C12	H18	108.189	H16	C11	H17	108.189

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.255
2	H	0.158
3	H	0.158
4	N	-0.483
5	H	0.252
6	H	0.252
7	N	-0.540
8	H	0.250
9	H	0.250
10	C	-0.401
11	C	-0.539
12	C	-0.539
13	H	0.146
14	H	0.146
15	H	0.131
16	H	0.131
17	H	0.186
18	H	0.186

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

	x	y	z	Total
	-0.320	0.030	0.000	0.321
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.774	4.965	0.000
y	4.965	-49.265	0.000
z	0.000	0.000	-36.808

Traceless
	x	y	z
x	6.262	4.965	0.000
y	4.965	-12.473	0.000
z	0.000	0.000	6.211

Polar
3z²-r²	12.422
x²-y²	12.490
xy	4.965
xz	0.000
yz	0.000

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

	x	y	z
x	8.406	0.416	0.000
y	0.416	8.864	0.000
z	0.000	0.000	8.756

<r²> (average value of r²) Å²

<r²>	156.363
(<r²>)^1/2	12.505

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

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