CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-269.085253
Energy at 298.15K	-269.099788
HF Energy	-269.085253
Nuclear repulsion energy	267.968553

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3438	3389	0.79
2	A'	3395	3346	4.36
3	A'	3069	3025	48.44
4	A'	3045	3002	60.07
5	A'	2979	2936	0.63
6	A'	2957	2914	52.33
7	A'	1641	1617	20.31
8	A'	1629	1605	27.89
9	A'	1484	1462	8.62
10	A'	1476	1455	7.50
11	A'	1446	1425	0.78
12	A'	1392	1372	11.43
13	A'	1346	1326	5.98
14	A'	1223	1205	8.33
15	A'	1184	1167	19.34
16	A'	1065	1049	12.03
17	A'	993	979	1.42
18	A'	893	881	89.71
19	A'	850	837	110.20
20	A'	822	810	189.95
21	A'	711	701	15.71
22	A'	502	495	12.83
23	A'	418	412	10.30
24	A'	356	351	0.05
25	A'	257	253	5.77
26	A'	248	245	0.24
27	A"	3526	3475	0.00
28	A"	3482	3432	1.22
29	A"	3064	3020	0.51
30	A"	3042	2998	15.72
31	A"	2999	2956	46.22
32	A"	2973	2930	51.42
33	A"	1470	1448	0.71
34	A"	1456	1435	0.08
35	A"	1386	1366	1.48
36	A"	1368	1348	11.30
37	A"	1321	1302	0.43
38	A"	1166	1149	0.33
39	A"	1037	1023	1.45
40	A"	983	969	0.79
41	A"	925	912	0.08
42	A"	842	830	0.06
43	A"	447	440	2.35
44	A"	347	342	13.18
45	A"	294	290	3.98
46	A"	267	263	70.45
47	A"	213	210	0.85
48	A"	111	109	1.71

Unscaled Zero Point Vibrational Energy (zpe) 35766.5 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 35251.5 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/TZVP

A	B	C
0.14641	0.08473	0.08407

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.376	0.225	0.000
H2	1.510	0.814	0.880
H3	1.510	0.814	-0.880
N4	1.911	-1.028	0.000
H5	1.671	-1.582	0.818
H6	1.671	-1.582	-0.818
N7	-0.906	1.607	0.000
H8	-0.554	2.108	-0.816
H9	-0.554	2.108	0.816
C10	1.182	0.242	0.000
C11	-0.906	-0.472	-1.258
C12	-0.906	-0.472	1.258
H13	-0.540	0.029	-2.164
H14	-0.540	0.029	2.164
H15	-0.585	-1.519	1.297
H16	-0.585	-1.519	-1.297
H17	-2.000	-0.446	-1.272
H18	-2.000	-0.446	1.272

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1628	2.1628	2.6080	2.8510	2.8510	1.4802	2.0592	2.0592	1.5584	1.5329	1.5329	2.1792	2.1792	2.1832	2.1832	2.1693	2.1693
H2	2.1628		1.7607	2.0806	2.4023	2.9412	2.6907	2.9679	2.4365	1.0997	3.4729	2.7622	3.7530	2.5424	3.1622	3.8166	4.3056	3.7494
H3	2.1628	1.7607		2.0806	2.9412	2.4023	2.6907	2.4365	2.9679	1.0997	2.7622	3.4729	2.5424	3.7530	3.8166	3.1622	3.7494	4.3056
N4	2.6080	2.0806	2.0806		1.0164	1.0164	3.8575	4.0710	4.0710	1.4644	3.1347	3.1347	3.4364	3.4364	2.8548	2.8548	4.1533	4.1533
H5	2.8510	2.4023	2.9412	1.0164		1.6357	4.1815	4.6082	4.3089	2.0581	3.4908	2.8406	4.0473	3.0496	2.3073	3.0929	4.3745	3.8696
H6	2.8510	2.9412	2.4023	1.0164	1.6357		4.1815	4.3089	4.6082	2.0581	2.8406	3.4908	3.0496	4.0473	3.0929	2.3073	3.8696	4.3745
N7	1.4802	2.6907	2.6907	3.8575	4.1815	4.1815		1.0196	1.0196	2.4948	2.4303	2.4303	2.7033	2.7033	3.3995	3.3995	2.6521	2.6521
H8	2.0592	2.9679	2.4365	4.0710	4.6082	4.3089	1.0196		1.6313	2.6757	2.6406	3.3285	2.4774	3.6330	4.1968	3.6582	2.9703	3.6019
H9	2.0592	2.4365	2.9679	4.0710	4.3089	4.6082	1.0196	1.6313		2.6757	3.3285	2.6406	3.6330	2.4774	3.6582	4.1968	3.6019	2.9703
C10	1.5584	1.0997	1.0997	1.4644	2.0581	2.0581	2.4948	2.6757	2.6757		2.5401	2.5401	2.7738	2.7738	2.8112	2.8112	3.4952	3.4952
C11	1.5329	3.4729	2.7622	3.1347	3.4908	2.8406	2.4303	2.6406	3.3285	2.5401		2.5168	1.0981	3.4784	2.7800	1.0957	1.0944	2.7571
C12	1.5329	2.7622	3.4729	3.1347	2.8406	3.4908	2.4303	3.3285	2.6406	2.5401	2.5168		3.4784	1.0981	1.0957	2.7800	2.7571	1.0944
H13	2.1792	3.7530	2.5424	3.4364	4.0473	3.0496	2.7033	2.4774	3.6330	2.7738	1.0981	3.4784		4.3285	3.7919	1.7751	1.7759	3.7640
H14	2.1792	2.5424	3.7530	3.4364	3.0496	4.0473	2.7033	3.6330	2.4774	2.7738	3.4784	1.0981	4.3285		1.7751	3.7919	3.7640	1.7759
H15	2.1832	3.1622	3.8166	2.8548	2.3073	3.0929	3.3995	4.1968	3.6582	2.8112	2.7800	1.0957	3.7919	1.7751		2.5938	3.1229	1.7755
H16	2.1832	3.8166	3.1622	2.8548	3.0929	2.3073	3.3995	3.6582	4.1968	2.8112	1.0957	2.7800	1.7751	3.7919	2.5938		1.7755	3.1229
H17	2.1693	4.3056	3.7494	4.1533	4.3745	3.8696	2.6521	2.9703	3.6019	3.4952	1.0944	2.7571	1.7759	3.7640	3.1229	1.7755		2.5445
H18	2.1693	3.7494	4.3056	4.1533	3.8696	4.3745	2.6521	3.6019	2.9703	3.4952	2.7571	1.0944	3.7640	1.7759	1.7755	3.1229	2.5445

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	109.547	C1	N7	H9	109.547
C1	C10	H2	107.665	C1	C10	H3	107.665
C1	C10	N4	119.230	C1	C11	H13	110.769
C1	C11	H16	111.224	C1	C11	H17	110.199
C1	C12	H14	110.769	C1	C12	H15	111.224
C1	C12	H18	110.199	H2	C10	H3	106.365
H2	C10	N4	107.624	H3	C10	N4	107.624
H5	N4	H6	107.148	H5	N4	C10	110.829
H6	N4	C10	110.829	N7	C1	C10	110.355
N7	C1	C11	107.512	N7	C1	C12	107.512
H8	N7	H9	106.259	C10	C1	C11	110.508
C10	C1	C12	110.508	C11	C1	C12	110.356
H13	C11	H16	108.026	H13	C11	H17	108.189
H14	C12	H15	108.026	H14	C12	H18	108.189
H15	C12	H18	108.333	H16	C11	H17	108.333

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.044
2	H	0.106
3	H	0.106
4	N	-0.366
5	H	0.189
6	H	0.189
7	N	-0.364
8	H	0.185
9	H	0.185
10	C	-0.206
11	C	-0.364
12	C	-0.364
13	H	0.105
14	H	0.105
15	H	0.096
16	H	0.096
17	H	0.129
18	H	0.129

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

	x	y	z	Total
	-0.097	-0.311	0.000	0.326
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.952	2.741	0.000
y	2.741	-37.096	0.000
z	0.000	0.000	-37.787

Traceless
	x	y	z
x	-12.510	2.741	0.000
y	2.741	6.774	0.000
z	0.000	0.000	5.737

Polar
3z²-r²	11.473
x²-y²	-12.856
xy	2.741
xz	0.000
yz	0.000

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

	x	y	z
x	10.126	-0.285	0.000
y	-0.285	10.217	0.000
z	0.000	0.000	9.991

<r²> (average value of r²) Å²

<r²>	184.625
(<r²>)^1/2	13.588

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

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

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