CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-269.095081
Energy at 298.15K	-269.109563
HF Energy	-269.095081
Nuclear repulsion energy	268.122212

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3438	3386	1.48
2	A'	3397	3345	5.33
3	A'	3063	3017	49.26
4	A'	3041	2995	57.08
5	A'	2976	2931	0.91
6	A'	2954	2908	49.79
7	A'	1633	1608	16.03
8	A'	1622	1597	25.71
9	A'	1479	1456	6.88
10	A'	1471	1449	7.89
11	A'	1443	1421	0.87
12	A'	1386	1365	10.07
13	A'	1340	1319	4.91
14	A'	1218	1200	8.00
15	A'	1180	1162	17.04
16	A'	1061	1045	16.12
17	A'	990	975	1.11
18	A'	892	879	74.64
19	A'	846	833	110.61
20	A'	819	806	154.22
21	A'	709	698	13.68
22	A'	500	493	11.69
23	A'	417	410	8.96
24	A'	354	349	0.04
25	A'	255	251	4.94
26	A'	242	238	0.18
27	A"	3522	3468	0.50
28	A"	3482	3429	0.41
29	A"	3058	3012	0.33
30	A"	3038	2992	14.70
31	A"	2996	2950	43.46
32	A"	2970	2925	52.13
33	A"	1465	1443	0.58
34	A"	1452	1429	0.02
35	A"	1380	1359	1.91
36	A"	1363	1342	9.88
37	A"	1316	1296	0.56
38	A"	1161	1143	0.38
39	A"	1033	1017	0.99
40	A"	980	965	0.74
41	A"	922	908	0.08
42	A"	838	825	0.08
43	A"	443	436	2.27
44	A"	344	338	10.23
45	A"	285	280	0.05
46	A"	258	254	65.97
47	A"	206	203	0.60
48	A"	111	110	1.52

Unscaled Zero Point Vibrational Energy (zpe) 35673.4 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 35127.6 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/aug-cc-pVTZ

A	B	C
0.14656	0.08483	0.08414

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.376	0.224	0.000
H2	1.507	0.813	0.880
H3	1.507	0.813	-0.880
N4	1.911	-1.027	0.000
H5	1.674	-1.582	0.816
H6	1.674	-1.582	-0.816
N7	-0.905	1.605	0.000
H8	-0.558	2.108	-0.815
H9	-0.558	2.108	0.815
C10	1.181	0.243	0.000
C11	-0.905	-0.472	-1.258
C12	-0.905	-0.472	1.258
H13	-0.542	0.032	-2.163
H14	-0.542	0.032	2.163
H15	-0.583	-1.517	1.299
H16	-0.583	-1.517	-1.299
H17	-1.999	-0.448	-1.271
H18	-1.999	-0.448	1.271

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1607	2.1607	2.6061	2.8510	2.8510	1.4797	2.0608	2.0608	1.5570	1.5319	1.5319	2.1774	2.1774	2.1814	2.1814	2.1678	2.1678
H2	2.1607		1.7603	2.0790	2.4020	2.9398	2.6875	2.9684	2.4380	1.0984	3.4704	2.7593	3.7505	2.5402	3.1577	3.8137	4.3021	3.7461
H3	2.1607	1.7603		2.0790	2.9398	2.4020	2.6875	2.4380	2.9684	1.0984	2.7593	3.4704	2.5402	3.7505	3.8137	3.1577	3.7461	4.3021
N4	2.6061	2.0790	2.0790		1.0153	1.0153	3.8545	4.0719	4.0719	1.4641	3.1340	3.1340	3.4367	3.4367	2.8540	2.8540	4.1512	4.1512
H5	2.8510	2.4020	2.9398	1.0153		1.6321	4.1807	4.6102	4.3123	2.0589	3.4912	2.8428	4.0478	3.0538	2.3087	3.0935	4.3735	3.8702
H6	2.8510	2.9398	2.4020	1.0153	1.6321		4.1807	4.3123	4.6102	2.0589	2.8428	3.4912	3.0538	4.0478	3.0935	2.3087	3.8702	4.3735
N7	1.4797	2.6875	2.6875	3.8545	4.1807	4.1807		1.0183	1.0183	2.4919	2.4283	2.4283	2.6992	2.6992	3.3968	3.3968	2.6509	2.6509
H8	2.0608	2.9684	2.4380	4.0719	4.6102	4.3123	1.0183		1.6291	2.6767	2.6402	3.3272	2.4755	3.6296	4.1957	3.6567	2.9694	3.5998
H9	2.0608	2.4380	2.9684	4.0719	4.3123	4.6102	1.0183	1.6291		2.6767	3.3272	2.6402	3.6296	2.4755	3.6567	4.1957	3.5998	2.9694
C10	1.5570	1.0984	1.0984	1.4641	2.0589	2.0589	2.4919	2.6767	2.6767		2.5390	2.5390	2.7728	2.7728	2.8095	2.8095	3.4931	3.4931
C11	1.5319	3.4704	2.7593	3.1340	3.4912	2.8428	2.4283	2.6402	3.3272	2.5390		2.5166	1.0969	3.4767	2.7813	1.0945	1.0934	2.7556
C12	1.5319	2.7593	3.4704	3.1340	2.8428	3.4912	2.4283	3.3272	2.6402	2.5390	2.5166		3.4767	1.0969	1.0945	2.7813	2.7556	1.0934
H13	2.1774	3.7505	2.5402	3.4367	4.0478	3.0538	2.6992	2.4755	3.6296	2.7728	1.0969	3.4767		4.3251	3.7922	1.7733	1.7740	3.7606
H14	2.1774	2.5402	3.7505	3.4367	3.0538	4.0478	2.6992	3.6296	2.4755	2.7728	3.4767	1.0969	4.3251		1.7733	3.7922	3.7606	1.7740
H15	2.1814	3.1577	3.8137	2.8540	2.3087	3.0935	3.3968	4.1957	3.6567	2.8095	2.7813	1.0945	3.7922	1.7733		2.5979	3.1226	1.7738
H16	2.1814	3.8137	3.1577	2.8540	3.0935	2.3087	3.3968	3.6567	4.1957	2.8095	1.0945	2.7813	1.7733	3.7922	2.5979		1.7738	3.1226
H17	2.1678	4.3021	3.7461	4.1512	4.3735	3.8702	2.6509	2.9694	3.5998	3.4931	1.0934	2.7556	1.7740	3.7606	3.1226	1.7738		2.5422
H18	2.1678	3.7461	4.3021	4.1512	3.8702	4.3735	2.6509	3.5998	2.9694	3.4931	2.7556	1.0934	3.7606	1.7740	1.7738	3.1226	2.5422

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	109.792	C1	N7	H9	109.792
C1	C10	H2	107.658	C1	C10	H3	107.658
C1	C10	N4	119.196	C1	C11	H13	110.756
C1	C11	H16	111.219	C1	C11	H17	110.206
C1	C12	H14	110.756	C1	C12	H15	111.219
C1	C12	H18	110.206	H2	C10	H3	106.509
H2	C10	N4	107.589	H3	C10	N4	107.589
H5	N4	H6	106.975	H5	N4	C10	110.984
H6	N4	C10	110.984	N7	C1	C10	110.260
N7	C1	C11	107.461	N7	C1	C12	107.461
H8	N7	H9	106.247	C10	C1	C11	110.557
C10	C1	C12	110.557	C11	C1	C12	110.448
H13	C11	H16	108.037	H13	C11	H17	108.186
H14	C12	H15	108.037	H14	C12	H18	108.186
H15	C12	H18	108.336	H16	C11	H17	108.336

Electronic energy levels

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

Number	Element	Mulliken
1	C	2.505
2	H	0.082
3	H	0.082
4	N	-0.471
5	H	-0.023
6	H	-0.023
7	N	-0.786
8	H	-0.009
9	H	-0.009
10	C	-0.083
11	C	-0.909
12	C	-0.909
13	H	0.092
14	H	0.092
15	H	0.130
16	H	0.130
17	H	0.054
18	H	0.054

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

	x	y	z	Total
	-0.105	-0.313	0.000	0.330
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.864	2.817	0.000
y	2.817	-37.730	0.000
z	0.000	0.000	-38.009

Traceless
	x	y	z
x	-11.994	2.817	0.000
y	2.817	6.207	0.000
z	0.000	0.000	5.787

Polar
3z²-r²	11.575
x²-y²	-12.134
xy	2.817
xz	0.000
yz	0.000

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

	x	y	z
x	11.489	-0.415	0.000
y	-0.415	11.141	0.000
z	0.000	0.000	10.662

<r²> (average value of r²) Å²

<r²>	184.644
(<r²>)^1/2	13.588

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

using model chemistry: B97D3/aug-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/aug-cc-pVTZ

States and conformations

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