CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-268.306196
Energy at 298.15K	-268.321054
HF Energy	-267.393686
Nuclear repulsion energy	269.307810

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3383	0.31
2	A'	3504	3330	2.08
3	A'	3178	3020	36.73
4	A'	3153	2996	41.52
5	A'	3068	2915	0.35
6	A'	3053	2901	44.26
7	A'	1737	1651	26.85
8	A'	1730	1644	41.96
9	A'	1547	1470	15.17
10	A'	1540	1464	7.97
11	A'	1509	1434	0.38
12	A'	1449	1377	15.36
13	A'	1394	1324	5.07
14	A'	1304	1239	6.51
15	A'	1258	1195	19.55
16	A'	1141	1085	9.39
17	A'	1051	999	1.70
18	A'	967	919	134.98
19	A'	931	885	149.14
20	A'	899	855	164.57
21	A'	753	716	13.60
22	A'	521	495	12.65
23	A'	432	410	12.09
24	A'	373	354	0.03
25	A'	278	265	0.40
26	A'	262	249	6.05
27	A"	3661	3479	0.45
28	A"	3601	3422	0.21
29	A"	3173	3016	0.20
30	A"	3151	2994	15.59
31	A"	3109	2955	35.48
32	A"	3063	2911	37.65
33	A"	1530	1454	1.59
34	A"	1518	1443	0.03
35	A"	1448	1376	5.11
36	A"	1426	1355	17.05
37	A"	1381	1312	0.19
38	A"	1213	1153	0.35
39	A"	1088	1034	0.97
40	A"	1020	969	0.43
41	A"	969	921	0.34
42	A"	872	829	0.13
43	A"	460	437	1.73
44	A"	361	343	13.56
45	A"	318	302	10.64
46	A"	279	265	80.70
47	A"	225	214	0.16
48	A"	113	107	2.79

Unscaled Zero Point Vibrational Energy (zpe) 37283.9 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 35430.9 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 MP2/6-311G*

A	B	C
0.14809	0.08570	0.08493

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

Geometric Data calculated at MP2/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.370	0.224	0.000
H2	1.500	0.811	0.879
H3	1.500	0.811	-0.879
N4	1.901	-1.025	0.000
H5	1.658	-1.571	0.818
H6	1.658	-1.571	-0.818
N7	-0.901	1.593	0.000
H8	-0.544	2.086	-0.815
H9	-0.544	2.086	0.815
C10	1.175	0.241	0.000
C11	-0.901	-0.467	-1.250
C12	-0.901	-0.467	1.250
H13	-0.525	0.027	-2.154
H14	-0.525	0.027	2.154
H15	-0.602	-1.517	1.286
H16	-0.602	-1.517	-1.286
H17	-1.992	-0.417	-1.265
H18	-1.992	-0.417	1.265

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1489	2.1489	2.5919	2.8291	2.8291	1.4689	2.0402	2.0402	1.5450	1.5237	1.5237	2.1682	2.1682	2.1769	2.1769	2.1541	2.1541
H2	2.1489		1.7587	2.0754	2.3888	2.9296	2.6744	2.9451	2.4099	1.0977	3.4548	2.7456	3.7304	2.5181	3.1635	3.8120	4.2781	3.7221
H3	2.1489	1.7587		2.0754	2.9296	2.3888	2.6744	2.4099	2.9451	1.0977	2.7456	3.4548	2.5181	3.7304	3.8120	3.1635	3.7221	4.2781
N4	2.5919	2.0754	2.0754		1.0128	1.0128	3.8352	4.0399	4.0399	1.4595	3.1189	3.1189	3.4102	3.4102	2.8565	2.8565	4.1382	4.1382
H5	2.8291	2.3888	2.9296	1.0128		1.6352	4.1512	4.5705	4.2690	2.0459	3.4707	2.8208	4.0183	3.0171	2.3082	3.0877	4.3578	3.8542
H6	2.8291	2.9296	2.3888	1.0128	1.6352		4.1512	4.2690	4.5705	2.0459	2.8208	3.4707	3.0171	4.0183	3.0877	2.3082	3.8542	4.3578
N7	1.4689	2.6744	2.6744	3.8352	4.1512	4.1512		1.0171	1.0171	2.4777	2.4095	2.4095	2.6896	2.6896	3.3793	3.3793	2.6133	2.6133
H8	2.0402	2.9451	2.4099	4.0399	4.5705	4.2690	1.0171		1.6296	2.6500	2.6139	3.3027	2.4564	3.6129	4.1715	3.6346	2.9264	3.5617
H9	2.0402	2.4099	2.9451	4.0399	4.2690	4.5705	1.0171	1.6296		2.6500	3.3027	2.6139	3.6129	2.4564	3.6346	4.1715	3.5617	2.9264
C10	1.5450	1.0977	1.0977	1.4595	2.0459	2.0459	2.4777	2.6500	2.6500		2.5244	2.5244	2.7518	2.7518	2.8108	2.8108	3.4728	3.4728
C11	1.5237	3.4548	2.7456	3.1189	3.4707	2.8208	2.4095	2.6139	3.3027	2.5244		2.5006	1.0960	3.4601	2.7617	1.0933	1.0921	2.7417
C12	1.5237	2.7456	3.4548	3.1189	2.8208	3.4707	2.4095	3.3027	2.6139	2.5244	2.5006		3.4601	1.0960	1.0933	2.7617	2.7417	1.0921
H13	2.1682	3.7304	2.5181	3.4102	4.0183	3.0171	2.6896	2.4564	3.6129	2.7518	1.0960	3.4601		4.3075	3.7713	1.7729	1.7722	3.7463
H14	2.1682	2.5181	3.7304	3.4102	3.0171	4.0183	2.6896	3.6129	2.4564	2.7518	3.4601	1.0960	4.3075		1.7729	3.7713	3.7463	1.7722
H15	2.1769	3.1635	3.8120	2.8565	2.3082	3.0877	3.3793	4.1715	3.6346	2.8108	2.7617	1.0933	3.7713	1.7729		2.5721	3.1064	1.7734
H16	2.1769	3.8120	3.1635	2.8565	3.0877	2.3082	3.3793	3.6346	4.1715	2.8108	1.0933	2.7617	1.7729	3.7713	2.5721		1.7734	3.1064
H17	2.1541	4.2781	3.7221	4.1382	4.3578	3.8542	2.6133	2.9264	3.5617	3.4728	1.0921	2.7417	1.7722	3.7463	3.1064	1.7734		2.5291
H18	2.1541	3.7221	4.2781	4.1382	3.8542	4.3578	2.6133	3.5617	2.9264	3.4728	2.7417	1.0921	3.7463	1.7722	1.7734	3.1064	2.5291

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	108.946	C1	N7	H9	108.946
C1	C10	H2	107.598	C1	C10	H3	107.598
C1	C10	N4	119.211	C1	C11	H13	110.659
C1	C11	H16	111.516	C1	C11	H17	109.772
C1	C12	H14	110.659	C1	C12	H15	111.516
C1	C12	H18	109.772	H2	C10	H3	106.460
H2	C10	N4	107.662	H3	C10	N4	107.662
H5	N4	H6	107.656	H5	N4	C10	110.383
H6	N4	C10	110.383	N7	C1	C10	110.565
N7	C1	C11	107.237	N7	C1	C12	107.237
H8	N7	H9	106.471	C10	C1	C11	110.701
C10	C1	C12	110.701	C11	C1	C12	110.284
H13	C11	H16	108.149	H13	C11	H17	108.174
H14	C12	H15	108.149	H14	C12	H18	108.174
H15	C12	H18	108.476	H16	C11	H17	108.476

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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