CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-267.820742
Energy at 298.15K	-267.835177
Nuclear repulsion energy	271.700159

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3422	3385	0.53
2	A	3383	3346	1.06
3	A	3055	3022	20.15
4	A	3030	2997	31.29
5	A	2955	2923	2.74
6	A	2917	2885	41.73
7	A	1572	1555	24.08
8	A	1569	1552	33.44
9	A	1425	1410	12.24
10	A	1420	1404	10.18
11	A	1384	1369	0.96
12	A	1337	1322	19.07
13	A	1295	1281	7.63
14	A	1235	1221	9.64
15	A	1196	1183	16.38
16	A	1125	1113	21.40
17	A	988	978	0.26
18	A	913	904	20.23
19	A	827	818	159.58
20	A	801	792	135.06
21	A	710	702	114.46
22	A	489	484	20.29
23	A	407	403	16.30
24	A	344	341	0.00
25	A	257	255	2.96
26	A	245	242	5.59
27	A	3511	3473	3.22
28	A	3472	3434	0.07
29	A	3053	3020	0.54
30	A	3029	2996	8.34
31	A	2963	2931	29.00
32	A	2951	2919	33.93
33	A	1409	1394	0.51
34	A	1397	1381	0.02
35	A	1357	1342	7.48
36	A	1315	1300	15.30
37	A	1284	1270	6.54
38	A	1132	1119	0.01
39	A	1028	1017	0.33
40	A	949	939	0.33
41	A	913	903	1.17
42	A	820	811	0.87
43	A	439	434	1.99
44	A	341	337	8.22
45	A	291	287	4.76
46	A	256	253	64.38
47	A	208	205	0.00
48	A	119	117	0.05

Unscaled Zero Point Vibrational Energy (zpe) 35267.7 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 34883.3 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 LSDA/cc-pVTZ

A	B	C
0.15089	0.08803	0.08721

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.151	0.409	0.000
H2	1.098	-1.294	0.882
H3	1.098	-1.294	-0.882
N4	-0.629	-2.024	0.000
H5	-1.220	-1.909	0.825
H6	-1.220	-1.909	-0.825
N7	1.374	1.186	0.000
H8	1.938	0.952	-0.823
H9	1.938	0.952	0.823
C10	0.462	-1.091	0.000
C11	-0.629	0.771	-1.237
C12	-0.629	0.771	1.237
H13	-0.049	0.536	-2.145
H14	-0.049	0.536	2.145
H15	-1.577	0.215	1.284
H16	-1.577	0.215	-1.284
H17	-0.855	1.847	-1.244
H18	-0.855	1.847	1.244

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1391	2.1391	2.5546	2.8166	2.8166	1.4492	2.0407	2.0407	1.5317	1.5069	1.5069	2.1580	2.1580	2.1615	2.1615	2.1510	2.1510
H2	2.1391		1.7647	2.0726	2.3993	2.9443	2.6468	2.9417	2.3978	1.1065	3.4267	2.7158	3.7189	2.5020	3.0976	3.7585	4.2662	3.7161
H3	2.1391	1.7647		2.0726	2.9443	2.3993	2.6468	2.3978	2.9417	1.1065	2.7158	3.4267	2.5020	3.7189	3.7585	3.0976	3.7161	4.2662
N4	2.5546	2.0726	2.0726		1.0213	1.0213	3.7837	4.0147	4.0147	1.4358	3.0567	3.0567	3.3898	3.3898	2.7489	2.7489	4.0717	4.0717
H5	2.8166	2.3993	2.9443	1.0213		1.6503	4.1220	4.5684	4.2608	2.0446	3.4334	2.7756	4.0215	3.0155	2.2018	3.0141	4.3036	3.7967
H6	2.8166	2.9443	2.3993	1.0213	1.6503		4.1220	4.2608	4.5684	2.0446	2.7756	3.4334	3.0155	4.0215	3.0141	2.2018	3.7967	4.3036
N7	1.4492	2.6468	2.6468	3.7837	4.1220	4.1220		1.0248	1.0248	2.4529	2.3906	2.3906	2.6547	2.6547	3.3617	3.3617	2.6366	2.6366
H8	2.0407	2.9417	2.3978	4.0147	4.5684	4.2608	1.0248		1.6456	2.6505	2.6064	3.2963	2.4223	3.5954	4.1636	3.6209	2.9629	3.5880
H9	2.0407	2.3978	2.9417	4.0147	4.2608	4.5684	1.0248	1.6456		2.6505	3.2963	2.6064	3.5954	2.4223	3.6209	4.1636	3.5880	2.9629
C10	1.5317	1.1065	1.1065	1.4358	2.0446	2.0446	2.4529	2.6505	2.6505		2.4880	2.4880	2.7404	2.7404	2.7407	2.7407	3.4514	3.4514
C11	1.5069	3.4267	2.7158	3.0567	3.4334	2.7756	2.3906	2.6064	3.2963	2.4880		2.4746	1.1025	3.4396	2.7504	1.1005	1.0988	2.7138
C12	1.5069	2.7158	3.4267	3.0567	2.7756	3.4334	2.3906	3.2963	2.6064	2.4880	2.4746		3.4396	1.1025	1.1005	2.7504	2.7138	1.0988
H13	2.1580	3.7189	2.5020	3.3898	4.0215	3.0155	2.6547	2.4223	3.5954	2.7404	1.1025	3.4396		4.2898	3.7676	1.7834	1.7827	3.7218
H14	2.1580	2.5020	3.7189	3.3898	3.0155	4.0215	2.6547	3.5954	2.4223	2.7404	3.4396	1.1025	4.2898		1.7834	3.7676	3.7218	1.7827
H15	2.1615	3.0976	3.7585	2.7489	2.2018	3.0141	3.3617	4.1636	3.6209	2.7407	2.7504	1.1005	3.7676	1.7834		2.5675	3.0944	1.7852
H16	2.1615	3.7585	3.0976	2.7489	3.0141	2.2018	3.3617	3.6209	4.1636	2.7407	1.1005	2.7504	1.7834	3.7676	2.5675		1.7852	3.0944
H17	2.1510	4.2662	3.7161	4.0717	4.3036	3.7967	2.6366	2.9629	3.5880	3.4514	1.0988	2.7138	1.7827	3.7218	3.0944	1.7852		2.4882
H18	2.1510	3.7161	4.2662	4.0717	3.7967	4.3036	2.6366	3.5880	2.9629	3.4514	2.7138	1.0988	3.7218	1.7827	1.7852	3.0944	2.4882

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	109.964	C1	N7	H9	109.964
C1	C10	H2	107.248	C1	C10	H3	107.248
C1	C10	N4	118.789	C1	C11	H13	110.627
C1	C11	H16	111.030	C1	C11	H17	110.299
C1	C12	H14	110.627	C1	C12	H15	111.030
C1	C12	H18	110.299	H2	C10	H3	105.767
H2	C10	N4	108.531	H3	C10	N4	108.531
H5	N4	H6	107.793	H5	N4	C10	111.523
H6	N4	C10	111.523	N7	C1	C10	110.714
N7	C1	C11	107.924	N7	C1	C12	107.924
H8	N7	H9	106.814	C10	C1	C11	109.924
C10	C1	C12	109.924	C11	C1	C12	110.391
H13	C11	H16	108.100	H13	C11	H17	108.165
H14	C12	H15	108.100	H14	C12	H18	108.165
H15	C12	H18	108.529	H16	C11	H17	108.529

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.029
2	H	0.108
3	H	0.108
4	N	-0.310
5	H	0.143
6	H	0.143
7	N	-0.279
8	H	0.129
9	H	0.129
10	C	-0.169
11	C	-0.343
12	C	-0.343
13	H	0.112
14	H	0.112
15	H	0.093
16	H	0.093
17	H	0.124
18	H	0.124

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.259	-0.023	0.000	0.260
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.824	0.224	0.000
y	0.224	-49.302	0.000
z	0.000	0.000	-37.990

Traceless
	x	y	z
x	6.822	0.224	0.000
y	0.224	-11.895	0.000
z	0.000	0.000	5.073

Polar
3z²-r²	10.146
x²-y²	12.478
xy	0.224
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.350	0.185	0.000
y	0.185	10.312	0.000
z	0.000	0.000	10.244

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

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