CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-48.185249
Energy at 298.15K	-48.200083
Nuclear repulsion energy	154.493764

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3762	3433	1.32
2	A	3716	3391	1.46
3	A	3255	2970	88.10
4	A	3223	2941	100.24
5	A	3154	2878	49.06
6	A	3138	2863	17.04
7	A	1835	1674	45.42
8	A	1831	1671	42.92
9	A	1646	1502	9.62
10	A	1642	1499	6.53
11	A	1621	1479	1.66
12	A	1557	1421	12.08
13	A	1502	1371	2.93
14	A	1374	1254	15.26
15	A	1342	1225	26.42
16	A	1183	1079	40.56
17	A	1093	998	2.78
18	A	1001	914	6.31
19	A	792	723	15.82
20	A	724	660	335.03
21	A	618	564	218.37
22	A	531	485	124.12
23	A	448	409	27.64
24	A	383	349	0.63
25	A	275	251	2.10
26	A	263	240	3.66
27	A	3895	3554	1.75
28	A	3842	3506	0.04
29	A	3246	2962	1.34
30	A	3219	2937	55.46
31	A	3206	2925	32.58
32	A	3132	2858	78.54
33	A	1630	1488	1.32
34	A	1625	1483	0.05
35	A	1541	1406	18.06
36	A	1507	1375	0.47
37	A	1444	1318	1.38
38	A	1254	1144	0.27
39	A	1121	1023	1.25
40	A	1092	996	0.15
41	A	1030	940	0.02
42	A	920	840	0.47
43	A	472	431	2.08
44	A	362	330	5.77
45	A	289	264	6.86
46	A	248	227	85.53
47	A	220	201	3.50
48	A	124	113	0.84

Unscaled Zero Point Vibrational Energy (zpe) 38664.1 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 35281.0 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 HF/CEP-121G

A	B	C
0.14556	0.08409	0.08327

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.437	0.000
H2	1.486	-0.871	0.872
H3	1.486	-0.871	-0.872
N4	0.107	-2.154	0.000
H5	-0.385	-2.392	0.834
H6	-0.385	-2.392	-0.834
N7	0.912	1.603	0.000
H8	1.460	1.715	-0.830
H9	1.460	1.715	0.830
C10	0.836	-0.884	0.000
C11	-0.876	0.533	-1.265
C12	-0.876	0.533	1.265
H13	-0.265	0.489	-2.166
H14	-0.265	0.489	2.166
H15	-1.598	-0.278	1.309
H16	-1.598	-0.278	-1.309
H17	-1.416	1.474	-1.271
H18	-1.416	1.474	1.271

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1637	2.1637	2.5938	2.9743	2.9743	1.4805	2.1101	2.1101	1.5638	1.5419	1.5419	2.1823	2.1823	2.1856	2.1856	2.1668	2.1668
H2	2.1637		1.7436	2.0758	2.4115	2.9534	2.6856	3.0960	2.5868	1.0878	3.4815	2.7766	3.7607	2.5673	3.1709	3.8235	4.3029	3.7527
H3	2.1637	1.7436		2.0758	2.9534	2.4115	2.6856	2.5868	3.0960	1.0878	2.7766	3.4815	2.5673	3.7607	3.8235	3.1709	3.7527	4.3029
N4	2.5938	2.0758	2.0758		0.9968	0.9968	3.8429	4.1822	4.1822	1.4643	3.1290	3.1290	3.4375	3.4375	2.8534	2.8534	4.1354	4.1354
H5	2.9743	2.4115	2.9534	0.9968		1.6674	4.2822	4.7996	4.5021	2.1114	3.6334	2.9971	4.1605	3.1762	2.4831	3.2452	4.5208	4.0248
H6	2.9743	2.9534	2.4115	0.9968	1.6674		4.2822	4.5021	4.7996	2.1114	2.9971	3.6334	3.1762	4.1605	3.2452	2.4831	4.0248	4.5208
N7	1.4805	2.6856	2.6856	3.8429	4.2822	4.2822		1.0004	1.0004	2.4887	2.4382	2.4382	2.7049	2.7049	3.3987	3.3987	2.6556	2.6556
H8	2.1101	3.0960	2.5868	4.1822	4.7996	4.5021	1.0004		1.6597	2.7990	2.6540	3.3530	2.5022	3.6673	4.2300	3.6808	2.9191	3.5693
H9	2.1101	2.5868	3.0960	4.1822	4.5021	4.7996	1.0004	1.6597		2.7990	3.3530	2.6540	3.6673	2.5022	3.6808	4.2300	3.5693	2.9191
C10	1.5638	1.0878	1.0878	1.4643	2.1114	2.1114	2.4887	2.7990	2.7990		2.5577	2.5577	2.7907	2.7907	2.8291	2.8291	3.4998	3.4998
C11	1.5419	3.4815	2.7766	3.1290	3.6334	2.9971	2.4382	2.6540	3.3530	2.5577		2.5301	1.0895	3.4850	2.7935	1.0861	1.0846	2.7584
C12	1.5419	2.7766	3.4815	3.1290	2.9971	3.6334	2.4382	3.3530	2.6540	2.5577	2.5301		3.4850	1.0895	1.0861	2.7935	2.7584	1.0846
H13	2.1823	3.7607	2.5673	3.4375	4.1605	3.1762	2.7049	2.5022	3.6673	2.7907	1.0895	3.4850		4.3312	3.7997	1.7602	1.7593	3.7558
H14	2.1823	2.5673	3.7607	3.4375	3.1762	4.1605	2.7049	3.6673	2.5022	2.7907	3.4850	1.0895	4.3312		1.7602	3.7997	3.7558	1.7593
H15	2.1856	3.1709	3.8235	2.8534	2.4831	3.2452	3.3987	4.2300	3.6808	2.8291	2.7935	1.0861	3.7997	1.7602		2.6181	3.1240	1.7617
H16	2.1856	3.8235	3.1709	2.8534	3.2452	2.4831	3.3987	3.6808	4.2300	2.8291	1.0861	2.7935	1.7602	3.7997	2.6181		1.7617	3.1240
H17	2.1668	4.3029	3.7527	4.1354	4.5208	4.0248	2.6556	2.9191	3.5693	3.4998	1.0846	2.7584	1.7593	3.7558	3.1240	1.7617		2.5422
H18	2.1668	3.7527	4.3029	4.1354	4.0248	4.5208	2.6556	3.5693	2.9191	3.4998	2.7584	1.0846	3.7558	1.7593	1.7617	3.1240	2.5422

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	115.171	C1	N7	H9	115.171
C1	C10	H2	108.029	C1	C10	H3	108.029
C1	C10	N4	117.833	C1	C11	H13	110.894
C1	C11	H16	111.355	C1	C11	H17	109.947
C1	C12	H14	110.894	C1	C12	H15	111.355
C1	C12	H18	109.947	H2	C10	H3	106.537
H2	C10	N4	107.942	H3	C10	N4	107.942
H5	N4	H6	113.520	H5	N4	C10	116.888
H6	N4	C10	116.888	N7	C1	C10	109.636
N7	C1	C11	107.532	N7	C1	C12	107.532
H8	N7	H9	112.093	C10	C1	C11	110.880
C10	C1	C12	110.880	C11	C1	C12	110.263
H13	C11	H16	108.011	H13	C11	H17	108.035
H14	C12	H15	108.011	H14	C12	H18	108.035
H15	C12	H18	108.497	H16	C11	H17	108.497

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.385
2	H	0.127
3	H	0.127
4	N	-0.710
5	H	0.289
6	H	0.289
7	N	-0.754
8	H	0.281
9	H	0.281
10	C	-0.147
11	C	-0.523
12	C	-0.523
13	H	0.133
14	H	0.133
15	H	0.137
16	H	0.137
17	H	0.169
18	H	0.169

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

	x	y	z	Total
	-0.225	-0.222	0.000	0.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.358	5.287	0.000
y	5.287	-47.639	0.000
z	0.000	0.000	-37.138

Traceless
	x	y	z
x	4.031	5.287	0.000
y	5.287	-9.891	0.000
z	0.000	0.000	5.860

Polar
3z²-r²	11.720
x²-y²	9.282
xy	5.287
xz	0.000
yz	0.000

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

	x	y	z
x	8.280	0.289	0.000
y	0.289	8.478	0.000
z	0.000	0.000	8.661

<r²> (average value of r²) Å²

<r²>	156.199
(<r²>)^1/2	12.498

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

using model chemistry: HF/CEP-121G

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: HF/CEP-121G

States and conformations

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