CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-49.101234
Energy at 298.15K	-49.115941
HF Energy	-48.280247
Nuclear repulsion energy	154.053326

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3516	3338	0.16
2	A	3469	3293	1.25
3	A	3191	3030	45.41
4	A	3168	3008	58.17
5	A	3073	2918	1.93
6	A	3064	2909	47.77
7	A	1700	1614	15.88
8	A	1696	1610	36.30
9	A	1536	1458	12.84
10	A	1529	1451	7.18
11	A	1499	1423	0.50
12	A	1446	1372	14.24
13	A	1390	1319	5.35
14	A	1308	1242	9.66
15	A	1247	1184	30.44
16	A	1122	1065	9.72
17	A	1050	997	0.68
18	A	969	919	169.78
19	A	938	891	78.14
20	A	902	856	142.91
21	A	744	706	9.11
22	A	508	482	12.52
23	A	422	401	12.47
24	A	366	347	0.02
25	A	265	252	0.26
26	A	259	246	7.75
27	A	3624	3441	0.24
28	A	3574	3393	0.14
29	A	3187	3026	0.99
30	A	3165	3005	19.27
31	A	3132	2973	37.21
32	A	3070	2914	45.05
33	A	1521	1444	1.02
34	A	1507	1431	0.10
35	A	1448	1375	11.16
36	A	1416	1344	6.99
37	A	1367	1298	0.17
38	A	1203	1142	1.60
39	A	1086	1031	1.30
40	A	1019	967	0.47
41	A	968	919	0.74
42	A	868	824	0.05
43	A	448	425	2.35
44	A	354	336	19.77
45	A	306	291	5.97
46	A	276	262	95.62
47	A	229	218	0.26
48	A	102	97	3.66

Unscaled Zero Point Vibrational Energy (zpe) 37122.1 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 35243.7 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/CEP-31G*

A	B	C
0.14510	0.08387	0.08323

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.434	0.000
H2	1.499	-0.868	0.891
H3	1.499	-0.868	-0.891
N4	0.131	-2.180	0.000
H5	-0.479	-2.240	0.822
H6	-0.479	-2.240	-0.822
N7	0.897	1.625	0.000
H8	1.518	1.566	-0.818
H9	1.518	1.566	0.818
C10	0.840	-0.879	0.000
C11	-0.876	0.532	-1.264
C12	-0.876	0.532	1.264
H13	-0.254	0.465	-2.177
H14	-0.254	0.465	2.177
H15	-1.629	-0.275	1.299
H16	-1.629	-0.275	-1.299
H17	-1.402	1.502	-1.274
H18	-1.402	1.502	1.274

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1760	2.1760	2.6179	2.8384	2.8384	1.4906	2.0629	2.0629	1.5592	1.5406	1.5406	2.1922	2.1922	2.2005	2.2005	2.1745	2.1745
H2	2.1760		1.7825	2.0950	2.4085	2.9547	2.7141	2.9741	2.4347	1.1084	3.4987	2.7813	3.7766	2.5496	3.2090	3.8635	4.3263	3.7652
H3	2.1760	1.7825		2.0950	2.9547	2.4085	2.7141	2.4347	2.9741	1.1084	2.7813	3.4987	2.5496	3.7766	3.8635	3.2090	3.7652	4.3263
N4	2.6179	2.0950	2.0950		1.0252	1.0252	3.8813	4.0780	4.0780	1.4816	3.1573	3.1573	3.4478	3.4478	2.9004	2.9004	4.1872	4.1872
H5	2.8384	2.4085	2.9547	1.0252		1.6433	4.1839	4.6006	4.2983	2.0656	3.4917	2.8352	4.0451	3.0342	2.3258	3.1108	4.3869	3.8806
H6	2.8384	2.9547	2.4085	1.0252	1.6433		4.1839	4.2983	4.6006	2.0656	2.8352	3.4917	3.0342	4.0451	3.1108	2.3258	3.8806	4.3869
N7	1.4906	2.7141	2.7141	3.8813	4.1839	4.1839		1.0290	1.0290	2.5046	2.4358	2.4358	2.7220	2.7220	3.4169	3.4169	2.6315	2.6315
H8	2.0629	2.9741	2.4347	4.0780	4.6006	4.2983	1.0290		1.6369	2.6665	2.6452	3.3368	2.4895	3.6504	4.2160	3.6774	2.9564	3.5930
H9	2.0629	2.4347	2.9741	4.0780	4.2983	4.6006	1.0290	1.6369		2.6665	3.3368	2.6452	3.6504	2.4895	3.6774	4.2160	3.5930	2.9564
C10	1.5592	1.1084	1.1084	1.4816	2.0656	2.0656	2.5046	2.6665	2.6665		2.5560	2.5560	2.7828	2.7828	2.8540	2.8540	3.5101	3.5101
C11	1.5406	3.4987	2.7813	3.1573	3.4917	2.8352	2.4358	2.6452	3.3368	2.5560		2.5274	1.1073	3.4974	2.7900	1.1047	1.1035	2.7668
C12	1.5406	2.7813	3.4987	3.1573	2.8352	3.4917	2.4358	3.3368	2.6452	2.5560	2.5274		3.4974	1.1073	1.1047	2.7900	2.7668	1.1035
H13	2.1922	3.7766	2.5496	3.4478	4.0451	3.0342	2.7220	2.4895	3.6504	2.7828	1.1073	3.4974		4.3546	3.8105	1.7920	1.7920	3.7819
H14	2.1922	2.5496	3.7766	3.4478	3.0342	4.0451	2.7220	3.6504	2.4895	2.7828	3.4974	1.1073	4.3546		1.7920	3.8105	3.7819	1.7920
H15	2.2005	3.2090	3.8635	2.9004	2.3258	3.1108	3.4169	4.2160	3.6774	2.8540	2.7900	1.1047	3.8105	1.7920		2.5970	3.1345	1.7917
H16	2.2005	3.8635	3.2090	2.9004	3.1108	2.3258	3.4169	3.6774	4.2160	2.8540	1.1047	2.7900	1.7920	3.8105	2.5970		1.7917	3.1345
H17	2.1745	4.3263	3.7652	4.1872	4.3869	3.8806	2.6315	2.9564	3.5930	3.5101	1.1035	2.7668	1.7920	3.7819	3.1345	1.7917		2.5471
H18	2.1745	3.7652	4.3263	4.1872	3.8806	4.3869	2.6315	3.5930	2.9564	3.5101	2.7668	1.1035	3.7819	1.7920	1.7917	3.1345	2.5471

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	108.528	C1	N7	H9	108.528
C1	C10	H2	108.128	C1	C10	H3	108.128
C1	C10	N4	118.818	C1	C11	H13	110.711
C1	C11	H16	111.518	C1	C11	H17	109.543
C1	C12	H14	110.711	C1	C12	H15	111.518
C1	C12	H18	109.543	H2	C10	H3	107.046
H2	C10	N4	107.089	H3	C10	N4	107.089
H5	N4	H6	106.544	H5	N4	C10	109.628
H6	N4	C10	109.628	N7	C1	C10	110.401
N7	C1	C11	106.935	N7	C1	C12	106.935
H8	N7	H9	105.382	C10	C1	C11	111.088
C10	C1	C12	111.088	C11	C1	C12	110.227
H13	C11	H16	108.217	H13	C11	H17	108.303
H14	C12	H15	108.217	H14	C12	H18	108.303
H15	C12	H18	108.462	H16	C11	H17	108.462

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/CEP-31G*

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/CEP-31G*

States and conformations

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