CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-266.445796
Energy at 298.15K	-266.460659
HF Energy	-265.858904
Nuclear repulsion energy	266.626503

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3448	3280	0.82
2	A	3382	3217	4.08
3	A	3178	3023	31.84
4	A	3147	2993	41.72
5	A	3075	2925	0.53
6	A	3055	2906	35.06
7	A	1756	1671	15.97
8	A	1745	1660	21.54
9	A	1608	1530	10.03
10	A	1602	1524	6.64
11	A	1564	1488	0.18
12	A	1487	1415	10.44
13	A	1413	1344	3.58
14	A	1300	1237	9.92
15	A	1268	1207	10.78
16	A	1098	1045	6.33
17	A	1048	997	9.00
18	A	937	892	41.88
19	A	835	795	162.98
20	A	795	756	246.05
21	A	709	674	48.80
22	A	516	491	16.88
23	A	420	400	14.48
24	A	371	353	2.11
25	A	281	268	1.43
26	A	261	248	5.23
27	A	3556	3383	0.20
28	A	3486	3316	2.79
29	A	3173	3019	0.44
30	A	3144	2991	11.78
31	A	3107	2956	31.83
32	A	3071	2922	30.84
33	A	1591	1514	0.81
34	A	1589	1511	0.78
35	A	1466	1394	16.49
36	A	1442	1372	0.01
37	A	1388	1320	1.53
38	A	1226	1167	0.32
39	A	1090	1037	1.33
40	A	1058	1007	0.90
41	A	985	937	0.01
42	A	877	834	0.18
43	A	449	427	0.55
44	A	362	345	24.72
45	A	332	316	13.13
46	A	302	287	80.60
47	A	244	232	0.27
48	A	131	124	2.32

Unscaled Zero Point Vibrational Energy (zpe) 37183.6 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 35372.8 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 MP2/3-21G*

A	B	C
0.14567	0.08401	0.08312

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.433	0.000
H2	1.486	-0.868	0.887
H3	1.486	-0.868	-0.887
N4	0.096	-2.173	0.000
H5	-0.481	-2.278	0.837
H6	-0.481	-2.278	-0.837
N7	0.897	1.634	0.000
H8	1.497	1.627	-0.834
H9	1.497	1.627	0.834
C10	0.838	-0.882	0.000
C11	-0.874	0.520	-1.266
C12	-0.874	0.520	1.266
H13	-0.243	0.486	-2.164
H14	-0.243	0.486	2.164
H15	-1.581	-0.316	1.303
H16	-1.581	-0.316	-1.303
H17	-1.425	1.464	-1.259
H18	-1.425	1.464	1.259

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1649	2.1649	2.6075	2.8779	2.8779	1.4991	2.0887	2.0887	1.5587	1.5407	1.5407	2.1781	2.1781	2.1813	2.1813	2.1632	2.1632
H2	2.1649		1.7743	2.1034	2.4210	2.9717	2.7186	3.0312	2.4955	1.0988	3.4827	2.7635	3.7589	2.5398	3.1441	3.8092	4.3032	3.7483
H3	2.1649	1.7743		2.1034	2.9717	2.4210	2.7186	2.4955	3.0312	1.0988	2.7635	3.4827	2.5398	3.7589	3.8092	3.1441	3.7483	4.3032
N4	2.6075	2.1034	2.1034		1.0217	1.0217	3.8902	4.1353	4.1353	1.4896	3.1293	3.1293	3.4448	3.4448	2.8213	2.8213	4.1383	4.1383
H5	2.8779	2.4210	2.9717	1.0217		1.6739	4.2314	4.6859	4.3777	2.0954	3.5222	2.8579	4.0870	3.0756	2.2980	3.1053	4.3922	3.8828
H6	2.8779	2.9717	2.4210	1.0217	1.6739		4.2314	4.3777	4.6859	2.0954	2.8579	3.5222	3.0756	4.0870	3.1053	2.2980	3.8828	4.3922
N7	1.4991	2.7186	2.7186	3.8902	4.2314	4.2314		1.0273	1.0273	2.5160	2.4456	2.4456	2.7017	2.7017	3.4118	3.4118	2.6471	2.6471
H8	2.0887	3.0312	2.4955	4.1353	4.6859	4.3777	1.0273		1.6688	2.7247	2.6517	3.3552	2.4688	3.6493	4.2209	3.6697	2.9568	3.5979
H9	2.0887	2.4955	3.0312	4.1353	4.3777	4.6859	1.0273	1.6688		2.7247	3.3552	2.6517	3.6493	2.4688	3.6697	4.2209	3.5979	2.9568
C10	1.5587	1.0988	1.0988	1.4896	2.0954	2.0954	2.5160	2.7247	2.7247		2.5487	2.5487	2.7785	2.7785	2.8054	2.8054	3.4940	3.4940
C11	1.5407	3.4827	2.7635	3.1293	3.5222	2.8579	2.4456	2.6517	3.3552	2.5487		2.5321	1.0981	3.4877	2.7925	1.0951	1.0936	2.7517
C12	1.5407	2.7635	3.4827	3.1293	2.8579	3.5222	2.4456	3.3552	2.6517	2.5487	2.5321		3.4877	1.0981	1.0951	2.7925	2.7517	1.0936
H13	2.1781	3.7589	2.5398	3.4448	4.0870	3.0756	2.7017	2.4688	3.6493	2.7785	1.0981	3.4877		4.3279	3.8019	1.7820	1.7816	3.7512
H14	2.1781	2.5398	3.7589	3.4448	3.0756	4.0870	2.7017	3.6493	2.4688	2.7785	3.4877	1.0981	4.3279		1.7820	3.8019	3.7512	1.7816
H15	2.1813	3.1441	3.8092	2.8213	2.2980	3.1053	3.4118	4.2209	3.6697	2.8054	2.7925	1.0951	3.8019	1.7820		2.6061	3.1234	1.7870
H16	2.1813	3.8092	3.1441	2.8213	3.1053	2.2980	3.4118	3.6697	4.2209	2.8054	1.0951	2.7925	1.7820	3.8019	2.6061		1.7870	3.1234
H17	2.1632	4.3032	3.7483	4.1383	4.3922	3.8828	2.6471	2.9568	3.5979	3.4940	1.0936	2.7517	1.7816	3.7512	3.1234	1.7870		2.5181
H18	2.1632	3.7483	4.3032	4.1383	3.8828	4.3922	2.6471	3.5979	2.9568	3.4940	2.7517	1.0936	3.7512	1.7816	1.7870	3.1234	2.5181

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	110.124	C1	N7	H9	110.124
C1	C10	H2	107.846	C1	C10	H3	107.846
C1	C10	N4	117.594	C1	C11	H13	110.134
C1	C11	H16	110.556	C1	C11	H17	109.222
C1	C12	H14	110.134	C1	C12	H15	110.556
C1	C12	H18	109.222	H2	C10	H3	107.681
H2	C10	N4	107.753	H3	C10	N4	107.753
H5	N4	H6	110.004	H5	N4	C10	111.754
H6	N4	C10	111.754	N7	C1	C10	110.717
N7	C1	C11	107.116	N7	C1	C12	107.116
H8	N7	H9	108.623	C10	C1	C11	110.631
C10	C1	C12	110.631	C11	C1	C12	110.516
H13	C11	H16	108.682	H13	C11	H17	108.754
H14	C12	H15	108.682	H14	C12	H18	108.754
H15	C12	H18	109.463	H16	C11	H17	109.463

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: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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