CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-268.298945
Energy at 298.15K	-268.313787
HF Energy	-267.365447
Nuclear repulsion energy	268.459940

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3515	3348	0.15
2	A	3467	3303	1.96
3	A	3189	3037	32.99
4	A	3165	3015	37.15
5	A	3072	2926	2.45
6	A	3049	2905	44.05
7	A	1656	1577	12.08
8	A	1644	1566	25.32
9	A	1503	1431	9.51
10	A	1497	1425	5.31
11	A	1469	1399	0.74
12	A	1411	1344	10.28
13	A	1367	1302	6.96
14	A	1290	1229	5.79
15	A	1242	1183	21.63
16	A	1140	1086	8.84
17	A	1039	989	2.22
18	A	971	924	167.44
19	A	932	888	57.86
20	A	906	863	121.96
21	A	751	716	6.99
22	A	512	488	8.23
23	A	427	406	10.24
24	A	363	346	0.01
25	A	273	260	0.18
26	A	261	248	5.65
27	A	3613	3441	0.34
28	A	3563	3394	0.34
29	A	3185	3034	0.26
30	A	3163	3013	14.37
31	A	3109	2961	35.60
32	A	3069	2923	34.54
33	A	1487	1417	0.48
34	A	1477	1407	0.04
35	A	1421	1354	2.12
36	A	1393	1327	9.28
37	A	1350	1286	0.58
38	A	1192	1135	0.67
39	A	1078	1027	0.93
40	A	996	949	0.54
41	A	949	904	0.43
42	A	868	827	0.05
43	A	455	433	1.72
44	A	358	341	20.34
45	A	320	305	0.06
46	A	294	280	65.78
47	A	224	214	0.11
48	A	117	111	2.16

Unscaled Zero Point Vibrational Energy (zpe) 36893.7 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 35141.2 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/cc-pVDZ

A	B	C
0.14705	0.08542	0.08467

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.368	0.228	0.000
H2	1.514	0.814	0.886
H3	1.514	0.814	-0.886
N4	1.900	-1.036	0.000
H5	1.605	-1.584	0.812
H6	1.605	-1.584	-0.812
N7	-0.903	1.602	0.000
H8	-0.509	2.095	-0.810
H9	-0.509	2.095	0.810
C10	1.182	0.238	0.000
C11	-0.903	-0.465	-1.256
C12	-0.903	-0.465	1.256
H13	-0.531	0.038	-2.167
H14	-0.531	0.038	2.167
H15	-0.592	-1.523	1.299
H16	-0.592	-1.523	-1.299
H17	-2.004	-0.424	-1.268
H18	-2.004	-0.424	1.268

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1605	2.1605	2.5965	2.7987	2.7987	1.4746	2.0398	2.0398	1.5494	1.5311	1.5311	2.1814	2.1814	2.1914	2.1914	2.1703	2.1703
H2	2.1605		1.7721	2.0880	2.4016	2.9401	2.6915	2.9336	2.3949	1.1076	3.4733	2.7591	3.7553	2.5342	3.1727	3.8301	4.3064	3.7485
H3	2.1605	1.7721		2.0880	2.9401	2.4016	2.6915	2.3949	2.9336	1.1076	2.7591	3.4733	2.5342	3.7553	3.8301	3.1727	3.7485	4.3064
N4	2.5965	2.0880	2.0880		1.0229	1.0229	3.8494	4.0329	4.0329	1.4634	3.1242	3.1242	3.4292	3.4292	2.8523	2.8523	4.1502	4.1502
H5	2.7987	2.4016	2.9401	1.0229		1.6231	4.1350	4.5422	4.2429	2.0396	3.4371	2.7814	4.0079	3.0047	2.2509	3.0468	4.3233	3.8177
H6	2.7987	2.9401	2.4016	1.0229	1.6231		4.1350	4.2429	4.5422	2.0396	2.7814	3.4371	3.0047	4.0079	3.0468	2.2509	3.8177	4.3233
N7	1.4746	2.6915	2.6915	3.8494	4.1350	4.1350		1.0265	1.0265	2.4909	2.4190	2.4190	2.6983	2.6983	3.3982	3.3982	2.6317	2.6317
H8	2.0398	2.9336	2.3949	4.0329	4.5422	4.2429	1.0265		1.6198	2.6382	2.6282	3.3131	2.4642	3.6183	4.1880	3.6513	2.9646	3.5912
H9	2.0398	2.3949	2.9336	4.0329	4.2429	4.5422	1.0265	1.6198		2.6382	3.3131	2.6282	3.6183	2.4642	3.6513	4.1880	3.5912	2.9646
C10	1.5494	1.1076	1.1076	1.4634	2.0396	2.0396	2.4909	2.6382	2.6382		2.5333	2.5333	2.7691	2.7691	2.8169	2.8169	3.4920	3.4920
C11	1.5311	3.4733	2.7591	3.1242	3.4371	2.7814	2.4190	2.6282	3.3131	2.5333		2.5119	1.1054	3.4797	2.7824	1.1029	1.1019	2.7540
C12	1.5311	2.7591	3.4733	3.1242	2.7814	3.4371	2.4190	3.3131	2.6282	2.5333	2.5119		3.4797	1.1054	1.1029	2.7824	2.7540	1.1019
H13	2.1814	3.7553	2.5342	3.4292	4.0079	3.0047	2.6983	2.4642	3.6183	2.7691	1.1054	3.4797		4.3340	3.8016	1.7870	1.7866	3.7661
H14	2.1814	2.5342	3.7553	3.4292	3.0047	4.0079	2.6983	3.6183	2.4642	2.7691	3.4797	1.1054	4.3340		1.7870	3.8016	3.7661	1.7866
H15	2.1914	3.1727	3.8301	2.8523	2.2509	3.0468	3.3982	4.1880	3.6513	2.8169	2.7824	1.1029	3.8016	1.7870		2.5977	3.1287	1.7891
H16	2.1914	3.8301	3.1727	2.8523	3.0468	2.2509	3.3982	3.6513	4.1880	2.8169	1.1029	2.7824	1.7870	3.8016	2.5977		1.7891	3.1287
H17	2.1703	4.3064	3.7485	4.1502	4.3233	3.8177	2.6317	2.9646	3.5912	3.4920	1.1019	2.7540	1.7866	3.7661	3.1287	1.7891		2.5361
H18	2.1703	3.7485	4.3064	4.1502	3.8177	4.3233	2.6317	3.5912	2.9646	3.4920	2.7540	1.1019	3.7661	1.7866	1.7891	3.1287	2.5361

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	107.940	C1	N7	H9	107.940
C1	C10	H2	107.643	C1	C10	H3	107.643
C1	C10	N4	119.019	C1	C11	H13	110.624
C1	C11	H16	111.566	C1	C11	H17	109.956
C1	C12	H14	110.624	C1	C12	H15	111.566
C1	C12	H18	109.956	H2	C10	H3	106.251
H2	C10	N4	107.810	H3	C10	N4	107.810
H5	N4	H6	105.004	H5	N4	C10	108.949
H6	N4	C10	108.949	N7	C1	C10	110.888
N7	C1	C11	107.163	N7	C1	C12	107.163
H8	N7	H9	104.184	C10	C1	C11	110.643
C10	C1	C12	110.643	C11	C1	C12	110.226
H13	C11	H16	108.040	H13	C11	H17	108.078
H14	C12	H15	108.040	H14	C12	H18	108.078
H15	C12	H18	108.474	H16	C11	H17	108.474

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/cc-pVDZ

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/cc-pVDZ

States and conformations

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