CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-268.840003
Energy at 298.15K	-268.854737
Nuclear repulsion energy	269.319015

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3518	3345	0.26
2	A	3479	3308	2.52
3	A	3165	3010	37.37
4	A	3136	2982	50.32
5	A	3064	2913	1.32
6	A	3037	2888	48.10
7	A	1704	1621	19.28
8	A	1698	1614	32.06
9	A	1535	1460	10.17
10	A	1527	1452	5.88
11	A	1497	1424	0.75
12	A	1440	1370	13.33
13	A	1388	1320	6.89
14	A	1288	1225	7.99
15	A	1246	1185	29.19
16	A	1140	1084	12.15
17	A	1037	986	0.96
18	A	949	902	101.21
19	A	919	874	158.83
20	A	880	837	173.03
21	A	746	709	16.10
22	A	515	489	13.63
23	A	424	404	12.12
24	A	361	344	0.08
25	A	260	248	5.80
26	A	258	246	0.81
27	A	3611	3434	0.03
28	A	3571	3396	0.91
29	A	3161	3006	0.79
30	A	3133	2980	13.99
31	A	3084	2933	41.85
32	A	3058	2908	39.73
33	A	1519	1444	0.60
34	A	1507	1433	0.14
35	A	1438	1367	6.37
36	A	1413	1344	9.12
37	A	1366	1299	0.01
38	A	1198	1139	0.31
39	A	1075	1022	1.21
40	A	1008	958	0.73
41	A	955	908	0.49
42	A	866	824	0.24
43	A	454	432	1.46
44	A	353	335	23.07
45	A	320	304	1.14
46	A	292	278	79.87
47	A	217	207	0.82
48	A	119	114	1.78

Unscaled Zero Point Vibrational Energy (zpe) 36962.5 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 35151.4 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 HSEh1PBE/6-31G*

A	B	C
0.14792	0.08583	0.08507

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.376	0.221	0.000
H2	1.495	0.818	0.892
H3	1.495	0.818	-0.892
N4	1.944	-0.997	0.000
H5	1.696	-1.542	0.820
H6	1.696	-1.542	-0.820
N7	-0.915	1.586	0.000
H8	-0.552	2.073	-0.822
H9	-0.552	2.073	0.822
C10	1.180	0.262	0.000
C11	-0.915	-0.485	-1.251
C12	-0.915	-0.485	1.251
H13	-0.571	0.030	-2.155
H14	-0.571	0.030	2.155
H15	-0.580	-1.517	1.300
H16	-0.580	-1.517	-1.300
H17	-2.008	-0.466	-1.238
H18	-2.008	-0.466	1.238

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1567	2.1567	2.6199	2.8413	2.8413	1.4675	2.0336	2.0336	1.5562	1.5346	1.5346	2.1722	2.1722	2.1801	2.1801	2.1609	2.1609
H2	2.1567		1.7842	2.0721	2.3695	2.9223	2.6822	2.9497	2.4016	1.0972	3.4785	2.7633	3.7648	2.5463	3.1506	3.8165	4.2961	3.7468
H3	2.1567	1.7842		2.0721	2.9223	2.3695	2.6822	2.4016	2.9497	1.0972	2.7633	3.4785	2.5463	3.7648	3.8165	3.1506	3.7468	4.2961
N4	2.6199	2.0721	2.0721		1.0145	1.0145	3.8531	4.0409	4.0409	1.4732	3.1625	3.1625	3.4673	3.4673	2.8863	2.8863	4.1750	4.1750
H5	2.8413	2.3695	2.9223	1.0145		1.6393	4.1563	4.5623	4.2567	2.0478	3.4966	2.8503	4.0571	3.0650	2.3272	3.1110	4.3720	3.8801
H6	2.8413	2.9223	2.3695	1.0145	1.6393		4.1563	4.2567	4.5623	2.0478	2.8503	3.4966	3.0650	4.0571	3.1110	2.3272	3.8801	4.3720
N7	1.4675	2.6822	2.6822	3.8531	4.1563	4.1563		1.0223	1.0223	2.4783	2.4192	2.4192	2.6801	2.6801	3.3807	3.3807	2.6337	2.6337
H8	2.0336	2.9497	2.4016	4.0409	4.5623	4.2567	1.0223		1.6437	2.6367	2.6189	3.3124	2.4395	3.6105	4.1702	3.6217	2.9563	3.5792
H9	2.0336	2.4016	2.9497	4.0409	4.2567	4.5623	1.0223	1.6437		2.6367	3.3124	2.6189	3.6105	2.4395	3.6217	4.1702	3.5792	2.9563
C10	1.5562	1.0972	1.0972	1.4732	2.0478	2.0478	2.4783	2.6367	2.6367		2.5523	2.5523	2.7864	2.7864	2.8206	2.8206	3.4967	3.4967
C11	1.5346	3.4785	2.7633	3.1625	3.4966	2.8503	2.4192	2.6189	3.3124	2.5523		2.5022	1.0957	3.4619	2.7724	1.0862	1.0929	2.7186
C12	1.5346	2.7633	3.4785	3.1625	2.8503	3.4966	2.4192	3.3124	2.6189	2.5523	2.5022		3.4619	1.0957	1.0862	2.7724	2.7186	1.0929
H13	2.1722	3.7648	2.5463	3.4673	4.0571	3.0650	2.6801	2.4395	3.6105	2.7864	1.0957	3.4619		4.3099	3.7856	1.7675	1.7752	3.7181
H14	2.1722	2.5463	3.7648	3.4673	3.0650	4.0571	2.6801	3.6105	2.4395	2.7864	3.4619	1.0957	4.3099		1.7675	3.7856	3.7181	1.7752
H15	2.1801	3.1506	3.8165	2.8863	2.3272	3.1110	3.3807	4.1702	3.6217	2.8206	2.7724	1.0862	3.7856	1.7675		2.6002	3.0960	1.7737
H16	2.1801	3.8165	3.1506	2.8863	3.1110	2.3272	3.3807	3.6217	4.1702	2.8206	1.0862	2.7724	1.7675	3.7856	2.6002		1.7737	3.0960
H17	2.1609	4.2961	3.7468	4.1750	4.3720	3.8801	2.6337	2.9563	3.5792	3.4967	1.0929	2.7186	1.7752	3.7181	3.0960	1.7737		2.4764
H18	2.1609	3.7468	4.2961	4.1750	3.8801	4.3720	2.6337	3.5792	2.9563	3.4967	2.7186	1.0929	3.7181	1.7752	1.7737	3.0960	2.4764

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	108.198	C1	N7	H9	108.198
C1	C10	H2	107.476	C1	C10	H3	107.476
C1	C10	N4	119.700	C1	C11	H13	110.233
C1	C11	H16	111.437	C1	C11	H17	109.511
C1	C12	H14	110.233	C1	C12	H15	111.437
C1	C12	H18	109.511	H2	C10	H3	108.796
H2	C10	N4	106.523	H3	C10	N4	106.523
H5	N4	H6	107.795	H5	N4	C10	109.423
H6	N4	C10	109.423	N7	C1	C10	110.058
N7	C1	C11	107.366	N7	C1	C12	107.366
H8	N7	H9	107.019	C10	C1	C11	111.330
C10	C1	C12	111.330	C11	C1	C12	109.232
H13	C11	H16	108.203	H13	C11	H17	108.412
H14	C12	H15	108.203	H14	C12	H18	108.412
H15	C12	H18	108.978	H16	C11	H17	108.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.117
2	H	0.154
3	H	0.154
4	N	-0.742
5	H	0.317
6	H	0.317
7	N	-0.729
8	H	0.309
9	H	0.309
10	C	-0.195
11	C	-0.504
12	C	-0.504
13	H	0.158
14	H	0.158
15	H	0.153
16	H	0.153
17	H	0.188
18	H	0.188

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

	x	y	z	Total
	-0.099	-0.273	0.000	0.290
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.052	2.899	0.000
y	2.899	-35.870	0.000
z	0.000	0.000	-36.903

Traceless
	x	y	z
x	-12.665	2.899	0.000
y	2.899	7.107	0.000
z	0.000	0.000	5.558

Polar
3z²-r²	11.116
x²-y²	-13.181
xy	2.899
xz	0.000
yz	0.000

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

	x	y	z
x	8.047	-0.281	0.000
y	-0.281	8.668	0.000
z	0.000	0.000	8.509

<r²> (average value of r²) Å²

<r²>	182.210
(<r²>)^1/2	13.499

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

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