CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-268.975989
Energy at 298.15K	-268.990562
HF Energy	-268.975989
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3329	2.63
2	A'	3348	3283	8.24
3	A'	3084	3024	51.28
4	A'	3056	2996	64.65
5	A'	2987	2929	1.15
6	A'	2959	2901	56.28
7	A'	1674	1641	15.37
8	A'	1666	1633	23.93
9	A'	1511	1481	8.05
10	A'	1503	1473	4.45
11	A'	1471	1442	0.44
12	A'	1414	1386	8.84
13	A'	1361	1334	11.81
14	A'	1244	1220	7.91
15	A'	1199	1176	26.30
16	A'	1089	1067	6.73
17	A'	1016	996	9.01
18	A'	924	906	232.73
19	A'	889	872	13.39
20	A'	864	847	160.55
21	A'	717	703	8.09
22	A'	502	492	12.13
23	A'	417	409	10.27
24	A'	358	351	0.09
25	A'	258	253	5.63
26	A'	249	244	0.67
27	A"	3491	3422	1.08
28	A"	3443	3375	4.45
29	A"	3079	3019	0.75
30	A"	3052	2992	16.92
31	A"	3005	2946	52.06
32	A"	2981	2923	50.95
33	A"	1495	1466	0.30
34	A"	1483	1454	0.19
35	A"	1404	1377	2.04
36	A"	1389	1362	7.34
37	A"	1339	1313	0.29
38	A"	1180	1157	0.40
39	A"	1050	1030	1.45
40	A"	991	972	0.98
41	A"	934	915	0.17
42	A"	848	832	0.14
43	A"	448	440	1.08
44	A"	347	341	21.74
45	A"	316	310	2.27
46	A"	288	283	73.69
47	A"	209	205	0.57
48	A"	110	107	1.85

Unscaled Zero Point Vibrational Energy (zpe) 36018.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 35312.8 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 B97D3/6-31G*

A	B	C
0.14590	0.08446	0.08375

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.375	0.228	0.000
H2	1.519	0.810	0.884
H3	1.519	0.810	-0.884
N4	1.914	-1.034	0.000
H5	1.642	-1.586	0.816
H6	1.642	-1.586	-0.816
N7	-0.909	1.611	0.000
H8	-0.527	2.104	-0.814
H9	-0.527	2.104	0.814
C10	1.186	0.239	0.000
C11	-0.909	-0.469	-1.261
C12	-0.909	-0.469	1.261
H13	-0.539	0.030	-2.171
H14	-0.539	0.030	2.171
H15	-0.589	-1.521	1.299
H16	-0.589	-1.521	-1.299
H17	-2.006	-0.439	-1.277
H18	-2.006	-0.439	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		2.1701	2.1701	2.6147	2.8328	2.8328	1.4820	2.0508	2.0508	1.5612	1.5369	1.5369	2.1864	2.1864	2.1895	2.1895	2.1765	2.1765
H2	2.1701		1.7685	2.0835	2.4004	2.9409	2.7051	2.9576	2.4225	1.1041	3.4836	2.7703	3.7656	2.5494	3.1706	3.8273	4.3199	3.7609
H3	2.1701	1.7685		2.0835	2.9409	2.4004	2.7051	2.4225	2.9576	1.1041	2.7703	3.4836	2.5494	3.7656	3.8273	3.1706	3.7609	4.3199
N4	2.6147	2.0835	2.0835		1.0222	1.0222	3.8688	4.0592	4.0592	1.4673	3.1433	3.1433	3.4446	3.4446	2.8624	2.8624	4.1662	4.1662
H5	2.8328	2.4004	2.9409	1.0222		1.6322	4.1702	4.5805	4.2807	2.0508	3.4736	2.8194	4.0361	3.0335	2.2834	3.0750	4.3593	3.8516
H6	2.8328	2.9409	2.4004	1.0222	1.6322		4.1702	4.2807	4.5805	2.0508	2.8194	3.4736	3.0335	4.0361	3.0750	2.2834	3.8516	4.3593
N7	1.4820	2.7051	2.7051	3.8688	4.1702	4.1702		1.0255	1.0255	2.5038	2.4327	2.4327	2.7111	2.7111	3.4057	3.4057	2.6530	2.6530
H8	2.0508	2.9576	2.4225	4.0592	4.5805	4.2807	1.0255		1.6279	2.6602	2.6401	3.3281	2.4789	3.6352	4.1969	3.6584	2.9786	3.6097
H9	2.0508	2.4225	2.9576	4.0592	4.2807	4.5805	1.0255	1.6279		2.6602	3.3281	2.6401	3.6352	2.4789	3.6584	4.1969	3.6097	2.9786
C10	1.5612	1.1041	1.1041	1.4673	2.0508	2.0508	2.5038	2.6602	2.6602		2.5457	2.5457	2.7808	2.7808	2.8175	2.8175	3.5046	3.5046
C11	1.5369	3.4836	2.7703	3.1433	3.4736	2.8194	2.4327	2.6401	3.3281	2.5457		2.5224	1.1022	3.4884	2.7864	1.0997	1.0981	2.7657
C12	1.5369	2.7703	3.4836	3.1433	2.8194	3.4736	2.4327	3.3281	2.6401	2.5457	2.5224		3.4884	1.1022	1.0997	2.7864	2.7657	1.0981
H13	2.1864	3.7656	2.5494	3.4446	4.0361	3.0335	2.7111	2.4789	3.6352	2.7808	1.1022	3.4884		4.3426	3.8018	1.7802	1.7815	3.7771
H14	2.1864	2.5494	3.7656	3.4446	3.0335	4.0361	2.7111	3.6352	2.4789	2.7808	3.4884	1.1022	4.3426		1.7802	3.8018	3.7771	1.7815
H15	2.1895	3.1706	3.8273	2.8624	2.2834	3.0750	3.4057	4.1969	3.6584	2.8175	2.7864	1.0997	3.8018	1.7802		2.5986	3.1331	1.7829
H16	2.1895	3.8273	3.1706	2.8624	3.0750	2.2834	3.4057	3.6584	4.1969	2.8175	1.0997	2.7864	1.7802	3.8018	2.5986		1.7829	3.1331
H17	2.1765	4.3199	3.7609	4.1662	4.3593	3.8516	2.6530	2.9786	3.6097	3.5046	1.0981	2.7657	1.7815	3.7771	3.1331	1.7829		2.5544
H18	2.1765	3.7609	4.3199	4.1662	3.8516	4.3593	2.6530	3.6097	2.9786	3.5046	2.7657	1.0981	3.7771	1.7815	1.7829	3.1331	2.5544

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	108.862	C1	N7	H9	108.862
C1	C10	H2	107.862	C1	C10	H3	107.862
C1	C10	N4	119.535	C1	C11	H13	110.882
C1	C11	H16	111.360	C1	C11	H17	110.286
C1	C12	H14	110.882	C1	C12	H15	111.360
C1	C12	H18	110.286	H2	C10	H3	106.268
H2	C10	N4	107.302	H3	C10	N4	107.302
H5	N4	H6	106.329	H5	N4	C10	110.036
H6	N4	C10	110.036	N7	C1	C10	110.623
N7	C1	C11	107.332	N7	C1	C12	107.332
H8	N7	H9	105.282	C10	C1	C11	110.584
C10	C1	C12	110.584	C11	C1	C12	110.284
H13	C11	H16	107.823	H13	C11	H17	108.008
H14	C12	H15	107.823	H14	C12	H18	108.008
H15	C12	H18	108.364	H16	C11	H17	108.364

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.159
2	H	0.131
3	H	0.131
4	N	-0.698
5	H	0.297
6	H	0.297
7	N	-0.693
8	H	0.288
9	H	0.288
10	C	-0.166
11	C	-0.452
12	C	-0.452
13	H	0.137
14	H	0.137
15	H	0.133
16	H	0.133
17	H	0.165
18	H	0.165

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

	x	y	z	Total
	-0.115	-0.281	0.000	0.303
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.020	3.025	0.000
y	3.025	-36.106	0.000
z	0.000	0.000	-37.056

Traceless
	x	y	z
x	-12.439	3.025	0.000
y	3.025	6.932	0.000
z	0.000	0.000	5.507

Polar
3z²-r²	11.014
x²-y²	-12.914
xy	3.025
xz	0.000
yz	0.000

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

	x	y	z
x	8.381	-0.317	0.000
y	-0.317	8.975	0.000
z	0.000	0.000	8.756

<r²> (average value of r²) Å²

<r²>	184.501
(<r²>)^1/2	13.583

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

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