CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-268.886485
Energy at 298.15K	-268.900926
Nuclear repulsion energy	267.800578

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3409	3386	1.04
2	A	3368	3345	3.97
3	A	3047	3026	38.16
4	A	3024	3003	47.49
5	A	2959	2939	1.46
6	A	2929	2909	46.41
7	A	1607	1596	16.43
8	A	1595	1584	25.80
9	A	1454	1443	8.75
10	A	1447	1437	8.00
11	A	1417	1407	0.67
12	A	1360	1351	12.43
13	A	1314	1305	5.31
14	A	1210	1202	7.52
15	A	1171	1163	17.72
16	A	1074	1067	13.86
17	A	984	977	1.60
18	A	892	886	83.48
19	A	853	847	109.86
20	A	816	811	179.15
21	A	710	705	20.07
22	A	492	489	11.70
23	A	406	403	9.71
24	A	344	342	0.04
25	A	248	247	4.88
26	A	243	241	0.26
27	A	3492	3468	0.11
28	A	3450	3427	0.96
29	A	3043	3022	0.39
30	A	3022	3001	11.93
31	A	2969	2948	40.56
32	A	2954	2934	41.80
33	A	1439	1429	0.52
34	A	1427	1418	0.02
35	A	1362	1352	2.03
36	A	1338	1329	13.88
37	A	1300	1291	0.00
38	A	1144	1136	0.18
39	A	1024	1017	1.14
40	A	962	955	0.58
41	A	910	904	0.30
42	A	828	822	0.37
43	A	434	431	2.01
44	A	338	335	12.19
45	A	290	288	0.90
46	A	263	261	59.87
47	A	206	205	0.57
48	A	124	123	1.12

Unscaled Zero Point Vibrational Energy (zpe) 35345.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 35101.7 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 PBEPBE/cc-pVTZ

A	B	C
0.14650	0.08465	0.08390

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.378	0.225	0.000
H2	1.507	0.816	0.882
H3	1.507	0.816	-0.882
N4	1.916	-1.026	0.000
H5	1.674	-1.585	0.819
H6	1.674	-1.585	-0.819
N7	-0.907	1.604	0.000
H8	-0.546	2.106	-0.817
H9	-0.546	2.106	0.817
C10	1.181	0.238	0.000
C11	-0.907	-0.470	-1.258
C12	-0.907	-0.470	1.258
H13	-0.556	0.045	-2.167
H14	-0.556	0.045	2.167
H15	-0.571	-1.516	1.311
H16	-0.571	-1.516	-1.311
H17	-2.005	-0.459	-1.266
H18	-2.005	-0.459	1.266

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1634	2.1634	2.6131	2.8563	2.8563	1.4774	2.0574	2.0574	1.5589	1.5322	1.5322	2.1814	2.1814	2.1877	2.1877	2.1727	2.1727
H2	2.1634		1.7650	2.0832	2.4075	2.9477	2.6889	2.9610	2.4257	1.1043	3.4738	2.7614	3.7613	2.5493	3.1527	3.8165	4.3105	3.7565
H3	2.1634	1.7650		2.0832	2.9477	2.4075	2.6889	2.4257	2.9610	1.1043	2.7614	3.4738	2.5493	3.7613	3.8165	3.1527	3.7565	4.3105
N4	2.6131	2.0832	2.0832		1.0209	1.0209	3.8592	4.0671	4.0671	1.4622	3.1411	3.1411	3.4572	3.4572	2.8540	2.8540	4.1598	4.1598
H5	2.8563	2.4075	2.9477	1.0209		1.6390	4.1843	4.6076	4.3072	2.0583	3.4964	2.8461	4.0676	3.0730	2.2996	3.0959	4.3768	3.8738
H6	2.8563	2.9477	2.4075	1.0209	1.6390		4.1843	4.3072	4.6076	2.0583	2.8461	3.4964	3.0730	4.0676	3.0959	2.2996	3.8738	4.3768
N7	1.4774	2.6889	2.6889	3.8592	4.1843	4.1843		1.0244	1.0244	2.4960	2.4264	2.4264	2.6927	2.6927	3.4008	3.4008	2.6584	2.6584
H8	2.0574	2.9610	2.4257	4.0671	4.6076	4.3072	1.0244		1.6337	2.6723	2.6385	3.3277	2.4638	3.6263	4.2004	3.6552	2.9852	3.6122
H9	2.0574	2.4257	2.9610	4.0671	4.3072	4.6076	1.0244	1.6337		2.6723	3.3277	2.6385	3.6263	2.4638	3.6552	4.2004	3.6122	2.9852
C10	1.5589	1.1043	1.1043	1.4622	2.0583	2.0583	2.4960	2.6723	2.6723		2.5391	2.5391	2.7836	2.7836	2.8041	2.8041	3.4990	3.4990
C11	1.5322	3.4738	2.7614	3.1411	3.4964	2.8461	2.4264	2.6385	3.3277	2.5391		2.5168	1.1017	3.4814	2.7940	1.0995	1.0981	2.7529
C12	1.5322	2.7614	3.4738	3.1411	2.8461	3.4964	2.4264	3.3277	2.6385	2.5391	2.5168		3.4814	1.1017	1.0995	2.7940	2.7529	1.0981
H13	2.1814	3.7613	2.5493	3.4572	4.0676	3.0730	2.6927	2.4638	3.6263	2.7836	1.1017	3.4814		4.3333	3.8114	1.7799	1.7796	3.7601
H14	2.1814	2.5493	3.7613	3.4572	3.0730	4.0676	2.6927	3.6263	2.4638	2.7836	3.4814	1.1017	4.3333		1.7799	3.8114	3.7601	1.7796
H15	2.1877	3.1527	3.8165	2.8540	2.2996	3.0959	3.4008	4.2004	3.6552	2.8041	2.7940	1.0995	3.8114	1.7799		2.6214	3.1324	1.7818
H16	2.1877	3.8165	3.1527	2.8540	3.0959	2.2996	3.4008	3.6552	4.2004	2.8041	1.0995	2.7940	1.7799	3.8114	2.6214		1.7818	3.1324
H17	2.1727	4.3105	3.7565	4.1598	4.3768	3.8738	2.6584	2.9852	3.6122	3.4990	1.0981	2.7529	1.7796	3.7601	3.1324	1.7818		2.5320
H18	2.1727	3.7565	4.3105	4.1598	3.8738	4.3768	2.6584	3.6122	2.9852	3.4990	2.7529	1.0981	3.7601	1.7796	1.7818	3.1324	2.5320

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	109.303	C1	N7	H9	109.303
C1	C10	H2	107.419	C1	C10	H3	107.419
C1	C10	N4	119.723	C1	C11	H13	110.769
C1	C11	H16	111.399	C1	C11	H17	110.297
C1	C12	H14	110.769	C1	C12	H15	111.399
C1	C12	H18	110.297	H2	C10	H3	106.102
H2	C10	N4	107.713	H3	C10	N4	107.713
H5	N4	H6	106.774	H5	N4	C10	110.720
H6	N4	C10	110.720	N7	C1	C10	110.552
N7	C1	C11	107.437	N7	C1	C12	107.437
H8	N7	H9	105.767	C10	C1	C11	110.449
C10	C1	C12	110.449	C11	C1	C12	110.429
H13	C11	H16	107.917	H13	C11	H17	107.992
H14	C12	H15	107.917	H14	C12	H18	107.992
H15	C12	H18	108.352	H16	C11	H17	108.352

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.132
2	H	0.071
3	H	0.071
4	N	-0.294
5	H	0.123
6	H	0.123
7	N	-0.292
8	H	0.111
9	H	0.111
10	C	-0.097
11	C	-0.275
12	C	-0.275
13	H	0.080
14	H	0.080
15	H	0.070
16	H	0.070
17	H	0.095
18	H	0.095

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

	x	y	z	Total
	-0.042	-0.269	0.000	0.273
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.007	2.339	0.000
y	2.339	-37.309	0.000
z	0.000	0.000	-38.049

Traceless
	x	y	z
x	-11.328	2.339	0.000
y	2.339	6.219	0.000
z	0.000	0.000	5.109

Polar
3z²-r²	10.219
x²-y²	-11.698
xy	2.339
xz	0.000
yz	0.000

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

	x	y	z
x	10.292	-0.225	0.000
y	-0.225	10.428	0.000
z	0.000	0.000	10.217

<r²> (average value of r²) Å²

<r²>	184.729
(<r²>)^1/2	13.591

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

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

States and conformations

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