CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-269.089400
Energy at 298.15K	-269.103906
HF Energy	-269.089400
Nuclear repulsion energy	268.172470

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3432	3384	1.34
2	A'	3390	3342	5.00
3	A'	3064	3022	51.04
4	A'	3041	2999	59.28
5	A'	2977	2935	0.87
6	A'	2951	2909	53.15
7	A'	1633	1610	15.72
8	A'	1623	1601	23.91
9	A'	1480	1459	7.31
10	A'	1473	1452	6.63
11	A'	1445	1425	0.62
12	A'	1387	1367	10.22
13	A'	1340	1321	6.33
14	A'	1222	1205	7.44
15	A'	1182	1166	18.46
16	A'	1066	1051	11.33
17	A'	995	981	2.64
18	A'	900	887	124.28
19	A'	859	847	73.28
20	A'	831	819	177.79
21	A'	710	700	12.48
22	A'	500	493	11.26
23	A'	416	410	9.00
24	A'	354	349	0.04
25	A'	255	251	5.02
26	A'	242	239	0.16
27	A"	3517	3468	0.00
28	A"	3474	3426	1.52
29	A"	3059	3016	0.31
30	A"	3038	2996	15.16
31	A"	2991	2950	47.32
32	A"	2971	2929	52.22
33	A"	1466	1445	0.39
34	A"	1454	1433	0.04
35	A"	1381	1362	1.61
36	A"	1363	1344	10.24
37	A"	1319	1301	0.36
38	A"	1163	1147	0.24
39	A"	1035	1020	1.23
40	A"	980	966	0.69
41	A"	922	909	0.08
42	A"	839	827	0.17
43	A"	443	437	2.06
44	A"	343	339	10.03
45	A"	289	285	0.48
46	A"	263	259	62.85
47	A"	205	202	0.73
48	A"	113	112	1.46

Unscaled Zero Point Vibrational Energy (zpe) 35696.8 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 35197.1 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/cc-pVTZ

A	B	C
0.14660	0.08488	0.08418

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.375	0.225	0.000
H2	1.508	0.812	0.880
H3	1.508	0.812	-0.880
N4	1.910	-1.030	0.000
H5	1.659	-1.583	0.814
H6	1.659	-1.583	-0.814
N7	-0.905	1.607	0.000
H8	-0.545	2.105	-0.812
H9	-0.545	2.105	0.812
C10	1.181	0.241	0.000
C11	-0.905	-0.470	-1.258
C12	-0.905	-0.470	1.258
H13	-0.539	0.031	-2.163
H14	-0.539	0.031	2.163
H15	-0.586	-1.516	1.298
H16	-0.586	-1.516	-1.298
H17	-1.998	-0.443	-1.273
H18	-1.998	-0.443	1.273

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1596	2.1596	2.6063	2.8403	2.8403	1.4799	2.0548	2.0548	1.5559	1.5325	1.5325	2.1778	2.1778	2.1826	2.1826	2.1683	2.1683
H2	2.1596		1.7594	2.0804	2.4007	2.9374	2.6889	2.9580	2.4271	1.0988	3.4700	2.7593	3.7497	2.5396	3.1595	3.8146	4.3015	3.7450
H3	2.1596	1.7594		2.0804	2.9374	2.4007	2.6889	2.4271	2.9580	1.0988	2.7593	3.4700	2.5396	3.7497	3.8146	3.1595	3.7450	4.3015
N4	2.6063	2.0804	2.0804		1.0158	1.0158	3.8567	4.0633	4.0633	1.4646	3.1336	3.1336	3.4350	3.4350	2.8546	2.8546	4.1515	4.1515
H5	2.8403	2.4007	2.9374	1.0158		1.6286	4.1726	4.5937	4.2960	2.0535	3.4795	2.8300	4.0371	3.0420	2.2970	3.0831	4.3622	3.8579
H6	2.8403	2.9374	2.4007	1.0158	1.6286		4.1726	4.2960	4.5937	2.0535	2.8300	3.4795	3.0420	4.0371	3.0831	2.2970	3.8579	4.3622
N7	1.4799	2.6889	2.6889	3.8567	4.1726	4.1726		1.0189	1.0189	2.4937	2.4285	2.4285	2.7010	2.7010	3.3974	3.3974	2.6485	2.6485
H8	2.0548	2.9580	2.4271	4.0633	4.5937	4.2960	1.0189		1.6248	2.6672	2.6384	3.3241	2.4751	3.6269	4.1919	3.6541	2.9691	3.5987
H9	2.0548	2.4271	2.9580	4.0633	4.2960	4.5937	1.0189	1.6248		2.6672	3.3241	2.6384	3.6269	2.4751	3.6541	4.1919	3.5987	2.9691
C10	1.5559	1.0988	1.0988	1.4646	2.0535	2.0535	2.4937	2.6672	2.6672		2.5381	2.5381	2.7715	2.7715	2.8098	2.8098	3.4921	3.4921
C11	1.5325	3.4700	2.7593	3.1336	3.4795	2.8300	2.4285	2.6384	3.3241	2.5381		2.5164	1.0970	3.4768	2.7808	1.0945	1.0934	2.7568
C12	1.5325	2.7593	3.4700	3.1336	2.8300	3.4795	2.4285	3.3241	2.6384	2.5381	2.5164		3.4768	1.0970	1.0945	2.7808	2.7568	1.0934
H13	2.1778	3.7497	2.5396	3.4350	4.0371	3.0420	2.7010	2.4751	3.6269	2.7715	1.0970	3.4768		4.3256	3.7916	1.7729	1.7736	3.7622
H14	2.1778	2.5396	3.7497	3.4350	3.0420	4.0371	2.7010	3.6269	2.4751	2.7715	3.4768	1.0970	4.3256		1.7729	3.7916	3.7622	1.7736
H15	2.1826	3.1595	3.8146	2.8546	2.2970	3.0831	3.3974	4.1919	3.6541	2.8098	2.7808	1.0945	3.7916	1.7729		2.5968	3.1237	1.7745
H16	2.1826	3.8146	3.1595	2.8546	3.0831	2.2970	3.3974	3.6541	4.1919	2.8098	1.0945	2.7808	1.7729	3.7916	2.5968		1.7745	3.1237
H17	2.1683	4.3015	3.7450	4.1515	4.3622	3.8579	2.6485	2.9691	3.5987	3.4921	1.0934	2.7568	1.7736	3.7622	3.1237	1.7745		2.5450
H18	2.1683	3.7450	4.3015	4.1515	3.8579	4.3622	2.6485	3.5987	2.9691	3.4921	2.7568	1.0934	3.7622	1.7736	1.7745	3.1237	2.5450

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	109.445	C1	N7	H9	109.445
C1	C10	H2	107.660	C1	C10	H3	107.660
C1	C10	N4	119.446	C1	C11	H13	110.781
C1	C11	H16	111.438	C1	C11	H17	110.185
C1	C12	H14	110.781	C1	C12	H15	111.438
C1	C12	H18	110.185	H2	C10	H3	106.241
H2	C10	N4	107.565	H3	C10	N4	107.565
H5	N4	H6	106.552	H5	N4	C10	110.557
H6	N4	C10	110.557	N7	C1	C10	110.400
N7	C1	C11	107.410	N7	C1	C12	107.410
H8	N7	H9	105.607	C10	C1	C11	110.594
C10	C1	C12	110.594	C11	C1	C12	110.334
H13	C11	H16	107.937	H13	C11	H17	108.055
H14	C12	H15	107.937	H14	C12	H18	108.055
H15	C12	H18	108.332	H16	C11	H17	108.332

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.195
2	H	0.063
3	H	0.063
4	N	-0.305
5	H	0.121
6	H	0.121
7	N	-0.306
8	H	0.109
9	H	0.109
10	C	-0.078
11	C	-0.261
12	C	-0.261
13	H	0.069
14	H	0.069
15	H	0.062
16	H	0.062
17	H	0.084
18	H	0.084

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

	x	y	z	Total
	-0.069	-0.259	0.000	0.268
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.882	2.513	0.000
y	2.513	-37.157	0.000
z	0.000	0.000	-37.829

Traceless
	x	y	z
x	-11.389	2.513	0.000
y	2.513	6.199	0.000
z	0.000	0.000	5.190

Polar
3z²-r²	10.381
x²-y²	-11.725
xy	2.513
xz	0.000
yz	0.000

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

	x	y	z
x	10.144	-0.232	0.000
y	-0.232	10.292	0.000
z	0.000	0.000	10.073

<r²> (average value of r²) Å²

<r²>	184.140
(<r²>)^1/2	13.570

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

using model chemistry: B97D3/cc-pVTZ

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/cc-pVTZ

States and conformations

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