CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-268.360865
Energy at 298.15K
HF Energy	-267.365077
Nuclear repulsion energy	269.399800

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.14781	0.08575	0.08505

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.367	0.230	0.000
H2	1.507	0.807	0.876
H3	1.507	0.807	-0.876
N4	1.885	-1.035	0.000
H5	1.640	-1.580	0.814
H6	1.640	-1.580	-0.814
N7	-0.898	1.599	0.000
H8	-0.551	2.097	-0.812
H9	-0.551	2.097	0.812
C10	1.178	0.240	0.000
C11	-0.898	-0.467	-1.251
C12	-0.898	-0.467	1.251
H13	-0.534	0.031	-2.152
H14	-0.534	0.031	2.152
H15	-0.581	-1.509	1.289
H16	-0.581	-1.509	-1.289
H17	-1.985	-0.433	-1.258
H18	-1.985	-0.433	1.258

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1474	2.1474	2.5822	2.8228	2.8228	1.4689	2.0447	2.0447	1.5452	1.5276	1.5276	2.1679	2.1679	2.1752	2.1752	2.1547	2.1547
H2	2.1474		1.7520	2.0735	2.3913	2.9278	2.6795	2.9587	2.4308	1.0936	3.4542	2.7471	3.7335	2.5293	3.1455	3.7963	4.2766	3.7257
H3	2.1474	1.7520		2.0735	2.9278	2.3913	2.6795	2.4308	2.9587	1.0936	2.7471	3.4542	2.5293	3.7335	3.7963	3.1455	3.7257	4.2766
N4	2.5822	2.0735	2.0735		1.0104	1.0104	3.8315	4.0501	4.0501	1.4576	3.1033	3.1033	3.4087	3.4087	2.8230	2.8230	4.1136	4.1136
H5	2.8228	2.3913	2.9278	1.0104		1.6290	4.1492	4.5798	4.2813	2.0474	3.4568	2.8057	4.0158	3.0191	2.2731	3.0606	4.3308	3.8284
H6	2.8228	2.9278	2.3913	1.0104	1.6290		4.1492	4.2813	4.5798	2.0474	2.8057	3.4568	3.0191	4.0158	3.0606	2.2731	3.8284	4.3308
N7	1.4689	2.6795	2.6795	3.8315	4.1492	4.1492		1.0135	1.0135	2.4814	2.4158	2.4158	2.6877	2.6877	3.3799	3.3799	2.6265	2.6265
H8	2.0447	2.9587	2.4308	4.0501	4.5798	4.2813	1.0135		1.6241	2.6646	2.6246	3.3095	2.4628	3.6133	4.1738	3.6377	2.9427	3.5701
H9	2.0447	2.4308	2.9587	4.0501	4.2813	4.5798	1.0135	1.6241		2.6646	3.3095	2.6246	3.6133	2.4628	3.6377	4.1738	3.5701	2.9427
C10	1.5452	1.0936	1.0936	1.4576	2.0474	2.0474	2.4814	2.6646	2.6646		2.5252	2.5252	2.7584	2.7584	2.7963	2.7963	3.4707	3.4707
C11	1.5276	3.4542	2.7471	3.1033	3.4568	2.8057	2.4158	2.6246	3.3095	2.5252		2.5029	1.0917	3.4591	2.7642	1.0895	1.0881	2.7353
C12	1.5276	2.7471	3.4542	3.1033	2.8057	3.4568	2.4158	3.3095	2.6246	2.5252	2.5029		3.4591	1.0917	1.0895	2.7642	2.7353	1.0881
H13	2.1679	3.7335	2.5293	3.4087	4.0158	3.0191	2.6877	2.4628	3.6133	2.7584	1.0917	3.4591		4.3046	3.7707	1.7660	1.7666	3.7353
H14	2.1679	2.5293	3.7335	3.4087	3.0191	4.0158	2.6877	3.6133	2.4628	2.7584	3.4591	1.0917	4.3046		1.7660	3.7707	3.7353	1.7666
H15	2.1752	3.1455	3.7963	2.8230	2.2731	3.0606	3.3799	4.1738	3.6377	2.7963	2.7642	1.0895	3.7707	1.7660		2.5786	3.1011	1.7686
H16	2.1752	3.7963	3.1455	2.8230	3.0606	2.2731	3.3799	3.6377	4.1738	2.7963	1.0895	2.7642	1.7660	3.7707	2.5786		1.7686	3.1011
H17	2.1547	4.2766	3.7257	4.1136	4.3308	3.8284	2.6265	2.9427	3.5701	3.4707	1.0881	2.7353	1.7666	3.7353	3.1011	1.7686		2.5163
H18	2.1547	3.7257	4.2766	4.1136	3.8284	4.3308	2.6265	3.5701	2.9427	3.4707	2.7353	1.0881	3.7353	1.7666	1.7686	3.1011	2.5163

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	109.546	C1	N7	H9	109.546
C1	C10	H2	107.711	C1	C10	H3	107.711
C1	C10	N4	118.596	C1	C11	H13	110.616
C1	C11	H16	111.333	C1	C11	H17	109.783
C1	C12	H14	110.616	C1	C12	H15	111.333
C1	C12	H18	109.783	H2	C10	H3	106.458
H2	C10	N4	107.882	H3	C10	N4	107.882
H5	N4	H6	107.426	H5	N4	C10	110.806
H6	N4	C10	110.806	N7	C1	C10	110.801
N7	C1	C11	107.435	N7	C1	C12	107.435
H8	N7	H9	106.497	C10	C1	C11	110.531
C10	C1	C12	110.531	C11	C1	C12	110.012
H13	C11	H16	108.120	H13	C11	H17	108.283
H14	C12	H15	108.120	H14	C12	H18	108.283
H15	C12	H18	108.623	H16	C11	H17	108.623

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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