CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-268.423526
Energy at 298.15K	-268.438251
HF Energy	-267.438021
Nuclear repulsion energy	269.790138

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3548	3363	0.59
2	A	3496	3314	0.96
3	A	3179	3013	34.70
4	A	3156	2992	40.90
5	A	3071	2911	0.37
6	A	3059	2900	41.35
7	A	1660	1573	22.23
8	A	1647	1561	31.76
9	A	1528	1449	9.67
10	A	1524	1445	6.90
11	A	1486	1409	0.89
12	A	1439	1364	12.60
13	A	1392	1320	4.55
14	A	1291	1223	6.18
15	A	1248	1183	16.96
16	A	1125	1066	12.97
17	A	1043	988	0.22
18	A	954	904	51.04
19	A	898	852	168.41
20	A	865	820	153.81
21	A	747	708	17.95
22	A	517	490	11.24
23	A	428	406	12.01
24	A	366	347	0.05
25	A	271	257	0.14
26	A	262	249	6.87
27	A	3651	3461	1.94
28	A	3595	3408	0.02
29	A	3175	3009	0.25
30	A	3154	2990	14.31
31	A	3116	2954	32.97
32	A	3067	2907	37.45
33	A	1513	1434	1.08
34	A	1502	1424	0.12
35	A	1431	1357	4.62
36	A	1412	1339	8.72
37	A	1361	1290	0.02
38	A	1197	1135	0.55
39	A	1075	1019	0.80
40	A	1016	963	0.61
41	A	966	916	0.16
42	A	871	826	0.00
43	A	454	430	3.87
44	A	360	341	12.03
45	A	294	279	3.50
46	A	266	252	77.67
47	A	210	199	0.12
48	A	95	90	2.91

Unscaled Zero Point Vibrational Energy (zpe) 36990.6 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 35063.4 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/TZVP

A	B	C
0.14850	0.08609	0.08541

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.374	0.220	0.000
H2	1.490	0.816	0.890
H3	1.490	0.816	-0.890
N4	1.941	-1.002	0.000
H5	1.693	-1.544	0.818
H6	1.693	-1.544	-0.818
N7	-0.914	1.587	0.000
H8	-0.556	2.077	-0.821
H9	-0.556	2.077	0.821
C10	1.178	0.261	0.000
C11	-0.914	-0.483	-1.249
C12	-0.914	-0.483	1.249
H13	-0.568	0.031	-2.149
H14	-0.568	0.031	2.149
H15	-0.583	-1.514	1.296
H16	-0.583	-1.514	-1.296
H17	-2.003	-0.460	-1.233
H18	-2.003	-0.460	1.233

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1497	2.1497	2.6182	2.8384	2.8384	1.4696	2.0379	2.0379	1.5528	1.5314	1.5314	2.1659	2.1659	2.1751	2.1751	2.1537	2.1537
H2	2.1497		1.7797	2.0736	2.3694	2.9201	2.6767	2.9499	2.4037	1.0940	3.4696	2.7557	3.7529	2.5368	3.1450	3.8084	4.2824	3.7350
H3	2.1497	1.7797		2.0736	2.9201	2.3694	2.6767	2.4037	2.9499	1.0940	2.7557	3.4696	2.5368	3.7529	3.8084	3.1450	3.7350	4.2824
N4	2.6182	2.0736	2.0736		1.0122	1.0122	3.8543	4.0479	4.0479	1.4757	3.1588	3.1588	3.4612	3.4612	2.8836	2.8836	4.1682	4.1682
H5	2.8384	2.3694	2.9201	1.0122		1.6366	4.1558	4.5665	4.2619	2.0476	3.4919	2.8472	4.0493	3.0599	2.3265	3.1072	4.3645	3.8746
H6	2.8384	2.9201	2.3694	1.0122	1.6366		4.1558	4.2619	4.5665	2.0476	2.8472	3.4919	3.0599	4.0493	3.1072	2.3265	3.8746	4.3645
N7	1.4696	2.6767	2.6767	3.8543	4.1558	4.1558		1.0209	1.0209	2.4768	2.4181	2.4181	2.6758	2.6758	3.3774	3.3774	2.6270	2.6270
H8	2.0379	2.9499	2.4037	4.0479	4.5665	4.2619	1.0209		1.6430	2.6412	2.6199	3.3115	2.4385	3.6066	4.1684	3.6217	2.9498	3.5711
H9	2.0379	2.4037	2.9499	4.0479	4.2619	4.5665	1.0209	1.6430		2.6412	3.3115	2.6199	3.6066	2.4385	3.6217	4.1684	3.5711	2.9498
C10	1.5528	1.0940	1.0940	1.4757	2.0476	2.0476	2.4768	2.6412	2.6412		2.5473	2.5473	2.7783	2.7783	2.8165	2.8165	3.4876	3.4876
C11	1.5314	3.4696	2.7557	3.1588	3.4919	2.8472	2.4181	2.6199	3.3115	2.5473		2.4971	1.0931	3.4535	2.7651	1.0832	1.0901	2.7104
C12	1.5314	2.7557	3.4696	3.1588	2.8472	3.4919	2.4181	3.3115	2.6199	2.5473	2.4971		3.4535	1.0931	1.0832	2.7651	2.7104	1.0901
H13	2.1659	3.7529	2.5368	3.4612	4.0493	3.0599	2.6758	2.4385	3.6066	2.7783	1.0931	3.4535		4.2977	3.7754	1.7647	1.7724	3.7067
H14	2.1659	2.5368	3.7529	3.4612	3.0599	4.0493	2.6758	3.6066	2.4385	2.7783	3.4535	1.0931	4.2977		1.7647	3.7754	3.7067	1.7724
H15	2.1751	3.1450	3.8084	2.8836	2.3265	3.1072	3.3774	4.1684	3.6217	2.8165	2.7651	1.0832	3.7754	1.7647		2.5919	3.0858	1.7694
H16	2.1751	3.8084	3.1450	2.8836	3.1072	2.3265	3.3774	3.6217	4.1684	2.8165	1.0832	2.7651	1.7647	3.7754	2.5919		1.7694	3.0858
H17	2.1537	4.2824	3.7350	4.1682	4.3645	3.8746	2.6270	2.9498	3.5711	3.4876	1.0901	2.7104	1.7724	3.7067	3.0858	1.7694		2.4660
H18	2.1537	3.7350	4.2824	4.1682	3.8746	4.3645	2.6270	3.5711	2.9498	3.4876	2.7104	1.0901	3.7067	1.7724	1.7694	3.0858	2.4660

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	108.470	C1	N7	H9	108.470
C1	C10	H2	107.352	C1	C10	H3	107.352
C1	C10	N4	119.639	C1	C11	H13	110.108
C1	C11	H16	111.435	C1	C11	H17	109.319
C1	C12	H14	110.108	C1	C12	H15	111.435
C1	C12	H18	109.319	H2	C10	H3	108.857
H2	C10	N4	106.655	H3	C10	N4	106.655
H5	N4	H6	107.883	H5	N4	C10	109.362
H6	N4	C10	109.362	N7	C1	C10	110.036
N7	C1	C11	107.346	N7	C1	C12	107.346
H8	N7	H9	107.152	C10	C1	C11	111.360
C10	C1	C12	111.360	C11	C1	C12	109.231
H13	C11	H16	108.368	H13	C11	H17	108.551
H14	C12	H15	108.368	H14	C12	H18	108.551
H15	C12	H18	109.003	H16	C11	H17	109.003

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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