CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-268.947515
Energy at 298.15K	-268.962183
HF Energy	-268.947515
Nuclear repulsion energy	269.991457

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3399	0.60
2	A'	3500	3364	1.23
3	A'	3133	3011	38.58
4	A'	3110	2989	46.83
5	A'	3041	2922	1.01
6	A'	3016	2899	46.08
7	A'	1660	1595	19.98
8	A'	1649	1585	30.65
9	A'	1501	1443	8.69
10	A'	1494	1436	8.59
11	A'	1468	1411	1.13
12	A'	1411	1356	13.82
13	A'	1365	1312	4.16
14	A'	1266	1217	7.90
15	A'	1228	1180	20.74
16	A'	1122	1078	19.29
17	A'	1020	980	0.00
18	A'	933	897	32.96
19	A'	878	844	181.18
20	A'	840	808	163.83
21	A'	737	709	26.25
22	A'	511	491	12.58
23	A'	422	405	10.68
24	A'	357	343	0.03
25	A'	258	248	5.30
26	A'	253	243	0.14
27	A"	3623	3482	1.20
28	A"	3584	3445	0.02
29	A"	3129	3007	0.39
30	A"	3107	2986	12.77
31	A"	3058	2939	38.12
32	A"	3035	2917	41.22
33	A"	1487	1429	0.51
34	A"	1473	1416	0.02
35	A"	1413	1358	5.81
36	A"	1387	1333	11.81
37	A"	1345	1293	0.05
38	A"	1180	1134	0.17
39	A"	1059	1018	0.90
40	A"	995	957	0.51
41	A"	943	906	0.42
42	A"	857	823	0.32
43	A"	448	430	2.27
44	A"	348	334	11.25
45	A"	296	284	2.28
46	A"	267	257	64.27
47	A"	214	205	0.51
48	A"	123	118	1.35

Unscaled Zero Point Vibrational Energy (zpe) 36537.1 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 35115.8 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 HSEh1PBE/cc-pVTZ

A	B	C
0.14856	0.08623	0.08549

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.386	0.207	0.000
H2	1.473	0.826	0.885
H3	1.473	0.826	-0.885
N4	2.005	-0.961	0.000
H5	1.803	-1.524	0.813
H6	1.803	-1.524	-0.813
N7	-0.932	1.570	0.000
H8	-0.583	2.068	-0.814
H9	-0.583	2.068	0.814
C10	1.174	0.256	0.000
C11	-0.932	-0.488	-1.251
C12	-0.932	-0.488	1.251
H13	-0.591	0.027	-2.154
H14	-0.591	0.027	2.154
H15	-0.611	-1.524	1.310
H16	-0.611	-1.524	-1.310
H17	-2.021	-0.461	-1.235
H18	-2.021	-0.461	1.235

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1495	2.1495	2.6602	2.9064	2.9064	1.4687	2.0408	2.0408	1.5603	1.5315	1.5315	2.1708	2.1708	2.1824	2.1824	2.1553	2.1553
H2	2.1495		1.7693	2.0637	2.3739	2.9178	2.6683	2.9420	2.4033	1.0938	3.4741	2.7647	3.7589	2.5512	3.1701	3.8319	4.2845	3.7400
H3	2.1495	1.7693		2.0637	2.9178	2.3739	2.6683	2.4033	2.9420	1.0938	2.7647	3.4741	2.5512	3.7589	3.8319	3.1701	3.7400	4.2845
N4	2.6602	2.0637	2.0637		1.0093	1.0093	3.8768	4.0663	4.0663	1.4738	3.2264	3.2264	3.5145	3.5145	2.9791	2.9791	4.2402	4.2402
H5	2.9064	2.3739	2.9178	1.0093		1.6268	4.2088	4.6090	4.3123	2.0558	3.5796	2.9570	4.1159	3.1517	2.4651	3.2152	4.4663	3.9913
H6	2.9064	2.9178	2.3739	1.0093	1.6268		4.2088	4.3123	4.6090	2.0558	2.9570	3.5796	3.1517	4.1159	3.2152	2.4651	3.9913	4.4663
N7	1.4687	2.6683	2.6683	3.8768	4.2088	4.2088		1.0155	1.0155	2.4820	2.4084	2.4084	2.6712	2.6712	3.3754	3.3754	2.6148	2.6148
H8	2.0408	2.9420	2.4033	4.0663	4.6090	4.3123	1.0155		1.6274	2.6518	2.6163	3.3039	2.4414	3.6013	4.1729	3.6264	2.9396	3.5580
H9	2.0408	2.4033	2.9420	4.0663	4.3123	4.6090	1.0155	1.6274		2.6518	3.3039	2.6163	3.6013	2.4414	3.6264	4.1729	3.5580	2.9396
C10	1.5603	1.0938	1.0938	1.4738	2.0558	2.0558	2.4820	2.6518	2.6518		2.5598	2.5598	2.7939	2.7939	2.8414	2.8414	3.4996	3.4996
C11	1.5315	3.4741	2.7647	3.2264	3.5796	2.9570	2.4084	2.6163	3.3039	2.5598		2.5014	1.0939	3.4599	2.7806	1.0863	1.0897	2.7137
C12	1.5315	2.7647	3.4741	3.2264	2.9570	3.5796	2.4084	3.3039	2.6163	2.5598	2.5014		3.4599	1.0939	1.0863	2.7806	2.7137	1.0897
H13	2.1708	3.7589	2.5512	3.5145	4.1159	3.1517	2.6712	2.4414	3.6013	2.7939	1.0939	3.4599		4.3072	3.7949	1.7663	1.7686	3.7100
H14	2.1708	2.5512	3.7589	3.5145	3.1517	4.1159	2.6712	3.6013	2.4414	2.7939	3.4599	1.0939	4.3072		1.7663	3.7949	3.7100	1.7686
H15	2.1824	3.1701	3.8319	2.9791	2.4651	3.2152	3.3754	4.1729	3.6264	2.8414	2.7806	1.0863	3.7949	1.7663		2.6192	3.0968	1.7671
H16	2.1824	3.8319	3.1701	2.9791	3.2152	2.4651	3.3754	3.6264	4.1729	2.8414	1.0863	2.7806	1.7663	3.7949	2.6192		1.7671	3.0968
H17	2.1553	4.2845	3.7400	4.2402	4.4663	3.9913	2.6148	2.9396	3.5580	3.4996	1.0897	2.7137	1.7686	3.7100	3.0968	1.7671		2.4693
H18	2.1553	3.7400	4.2845	4.2402	3.9913	4.4663	2.6148	3.5580	2.9396	3.4996	2.7137	1.0897	3.7100	1.7686	1.7671	3.0968	2.4693

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	109.108	C1	N7	H9	109.108
C1	C10	H2	106.846	C1	C10	H3	106.846
C1	C10	N4	122.478	C1	C11	H13	110.445
C1	C11	H16	111.832	C1	C11	H17	109.472
C1	C12	H14	110.445	C1	C12	H15	111.832
C1	C12	H18	109.472	H2	C10	H3	107.948
H2	C10	N4	106.030	H3	C10	N4	106.030
H5	N4	H6	107.402	H5	N4	C10	110.369
H6	N4	C10	110.369	N7	C1	C10	110.016
N7	C1	C11	106.767	N7	C1	C12	106.767
H8	N7	H9	106.496	C10	C1	C11	111.770
C10	C1	C12	111.770	C11	C1	C12	109.508
H13	C11	H16	108.219	H13	C11	H17	108.182
H14	C12	H15	108.219	H14	C12	H18	108.182
H15	C12	H18	108.600	H16	C11	H17	108.600

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.103
2	H	0.084
3	H	0.084
4	N	-0.319
5	H	0.129
6	H	0.129
7	N	-0.309
8	H	0.117
9	H	0.117
10	C	-0.095
11	C	-0.290
12	C	-0.290
13	H	0.089
14	H	0.089
15	H	0.077
16	H	0.077
17	H	0.104
18	H	0.104

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

	x	y	z	Total
	-0.049	-0.258	0.000	0.262
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.698	2.388	0.000
y	2.388	-36.782	0.000
z	0.000	0.000	-37.524

Traceless
	x	y	z
x	-11.545	2.388	0.000
y	2.388	6.328	0.000
z	0.000	0.000	5.216

Polar
3z²-r²	10.433
x²-y²	-11.916
xy	2.388
xz	0.000
yz	0.000

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

	x	y	z
x	9.712	-0.201	0.000
y	-0.201	9.881	0.000
z	0.000	0.000	9.728

<r²> (average value of r²) Å²

<r²>	181.799
(<r²>)^1/2	13.483

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

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