CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-269.014595
Energy at 298.15K	-269.029112
HF Energy	-269.014595
Nuclear repulsion energy	267.292596

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3391	0.91
2	A'	3405	3346	5.70
3	A'	3081	3028	51.95
4	A'	3056	3003	63.05
5	A'	2983	2932	1.45
6	A'	2962	2911	56.95
7	A'	1644	1616	24.20
8	A'	1634	1606	30.79
9	A'	1487	1461	10.10
10	A'	1478	1453	8.06
11	A'	1447	1422	0.58
12	A'	1392	1368	11.36
13	A'	1343	1320	7.46
14	A'	1223	1202	8.85
15	A'	1184	1164	19.76
16	A'	1069	1050	18.01
17	A'	991	974	0.65
18	A'	894	879	62.16
19	A'	851	836	154.19
20	A'	823	809	172.94
21	A'	711	699	16.55
22	A'	503	494	13.21
23	A'	420	413	10.74
24	A'	358	352	0.08
25	A'	259	255	5.65
26	A'	249	245	0.37
27	A"	3547	3486	0.34
28	A"	3502	3442	0.57
29	A"	3076	3023	0.49
30	A"	3052	3000	16.82
31	A"	3011	2959	46.04
32	A"	2977	2926	62.84
33	A"	1472	1447	0.82
34	A"	1458	1433	0.03
35	A"	1384	1361	2.61
36	A"	1368	1345	10.61
37	A"	1316	1294	0.41
38	A"	1160	1140	0.44
39	A"	1037	1019	1.11
40	A"	981	964	0.80
41	A"	924	909	0.12
42	A"	839	825	0.01
43	A"	448	441	2.42
44	A"	347	341	14.75
45	A"	299	294	0.00
46	A"	274	269	79.91
47	A"	213	209	1.04
48	A"	105	104	2.83

Unscaled Zero Point Vibrational Energy (zpe) 35843.6 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 35227.1 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 B97D3/6-31+G**

A	B	C
0.14574	0.08430	0.08358

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.377	0.224	0.000
H2	1.514	0.816	0.883
H3	1.514	0.816	-0.883
N4	1.919	-1.026	0.000
H5	1.688	-1.584	0.821
H6	1.688	-1.584	-0.821
N7	-0.910	1.606	0.000
H8	-0.564	2.112	-0.818
H9	-0.564	2.112	0.818
C10	1.186	0.244	0.000
C11	-0.910	-0.473	-1.262
C12	-0.910	-0.473	1.262
H13	-0.539	0.026	-2.171
H14	-0.539	0.026	2.171
H15	-0.593	-1.525	1.299
H16	-0.593	-1.525	-1.299
H17	-2.006	-0.442	-1.277
H18	-2.006	-0.442	1.277

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1695	2.1695	2.6138	2.8640	2.8640	1.4814	2.0660	2.0660	1.5625	1.5371	1.5371	2.1860	2.1860	2.1891	2.1891	2.1744	2.1744
H2	2.1695		1.7668	2.0823	2.4065	2.9481	2.6982	2.9824	2.4502	1.1026	3.4842	2.7713	3.7643	2.5493	3.1769	3.8319	4.3176	3.7590
H3	2.1695	1.7668		2.0823	2.9481	2.4065	2.6982	2.4502	2.9824	1.1026	2.7713	3.4842	2.5493	3.7643	3.8319	3.1769	3.7590	4.3176
N4	2.6138	2.0823	2.0823		1.0188	1.0188	3.8637	4.0841	4.0841	1.4661	3.1462	3.1462	3.4441	3.4441	2.8719	2.8719	4.1688	4.1688
H5	2.8640	2.4065	2.9481	1.0188		1.6412	4.1946	4.6273	4.3274	2.0651	3.5095	2.8590	4.0619	3.0615	2.3314	3.1145	4.3987	3.8933
H6	2.8640	2.9481	2.4065	1.0188	1.6412		4.1946	4.3274	4.6273	2.0651	2.8590	3.5095	3.0615	4.0619	3.1145	2.3314	3.8933	4.3987
N7	1.4814	2.6982	2.6982	3.8637	4.1946	4.1946		1.0220	1.0220	2.4993	2.4325	2.4325	2.7106	2.7106	3.4044	3.4044	2.6507	2.6507
H8	2.0660	2.9824	2.4502	4.0841	4.6273	4.3274	1.0220		1.6367	2.6872	2.6454	3.3360	2.4861	3.6451	4.2080	3.6681	2.9680	3.6039
H9	2.0660	2.4502	2.9824	4.0841	4.3274	4.6273	1.0220	1.6367		2.6872	3.3360	2.6454	3.6451	2.4861	3.6681	4.2080	3.6039	2.9680
C10	1.5625	1.1026	1.1026	1.4661	2.0651	2.0651	2.4993	2.6872	2.6872		2.5489	2.5489	2.7813	2.7813	2.8248	2.8248	3.5054	3.5054
C11	1.5371	3.4842	2.7713	3.1462	3.5095	2.8590	2.4325	2.6454	3.3360	2.5489		2.5242	1.1010	3.4888	2.7866	1.0986	1.0973	2.7657
C12	1.5371	2.7713	3.4842	3.1462	2.8590	3.5095	2.4325	3.3360	2.6454	2.5489	2.5242		3.4888	1.1010	1.0986	2.7866	2.7657	1.0973
H13	2.1860	3.7643	2.5493	3.4441	4.0619	3.0615	2.7106	2.4861	3.6451	2.7813	1.1010	3.4888		4.3418	3.8011	1.7796	1.7806	3.7757
H14	2.1860	2.5493	3.7643	3.4441	3.0615	4.0619	2.7106	3.6451	2.4861	2.7813	3.4888	1.1010	4.3418		1.7796	3.8011	3.7757	1.7806
H15	2.1891	3.1769	3.8319	2.8719	2.3314	3.1145	3.4044	4.2080	3.6681	2.8248	2.7866	1.0986	3.8011	1.7796		2.5983	3.1311	1.7804
H16	2.1891	3.8319	3.1769	2.8719	3.1145	2.3314	3.4044	3.6681	4.2080	2.8248	1.0986	2.7866	1.7796	3.8011	2.5983		1.7804	3.1311
H17	2.1744	4.3176	3.7590	4.1688	4.3987	3.8933	2.6507	2.9680	3.6039	3.5054	1.0973	2.7657	1.7806	3.7757	3.1311	1.7804		2.5532
H18	2.1744	3.7590	4.3176	4.1688	3.8933	4.3987	2.6507	3.6039	2.9680	3.5054	2.7657	1.0973	3.7757	1.7806	1.7804	3.1311	2.5532

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	110.079	C1	N7	H9	110.079
C1	C10	H2	107.800	C1	C10	H3	107.800
C1	C10	N4	119.612	C1	C11	H13	110.906
C1	C11	H16	111.493	C1	C11	H17	110.164
C1	C12	H14	110.906	C1	C12	H15	111.493
C1	C12	H18	110.164	H2	C10	H3	106.228
H2	C10	N4	107.339	H3	C10	N4	107.339
H5	N4	H6	107.111	H5	N4	C10	111.178
H6	N4	C10	111.178	N7	C1	C10	110.260
N7	C1	C11	107.292	N7	C1	C12	107.292
H8	N7	H9	106.059	C10	C1	C11	110.774
C10	C1	C12	110.774	C11	C1	C12	110.328
H13	C11	H16	107.912	H13	C11	H17	108.032
H14	C12	H15	107.912	H14	C12	H18	108.032
H15	C12	H18	108.215	H16	C11	H17	108.215

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.088
2	H	0.139
3	H	0.139
4	N	-0.614
5	H	0.289
6	H	0.289
7	N	-0.552
8	H	0.284
9	H	0.284
10	C	-0.215
11	C	-0.527
12	C	-0.527
13	H	0.145
14	H	0.145
15	H	0.145
16	H	0.145
17	H	0.171
18	H	0.171

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

	x	y	z	Total
	-0.142	-0.351	0.000	0.379
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.068	3.038	0.000
y	3.038	-37.458	0.000
z	0.000	0.000	-37.890

Traceless
	x	y	z
x	-13.394	3.038	0.000
y	3.038	7.022	0.000
z	0.000	0.000	6.372

Polar
3z²-r²	12.745
x²-y²	-13.610
xy	3.038
xz	0.000
yz	0.000

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

	x	y	z
x	10.877	-0.394	0.000
y	-0.394	10.450	0.000
z	0.000	0.000	10.080

<r²> (average value of r²) Å²

<r²>	185.855
(<r²>)^1/2	13.633

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

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