CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-269.020692
Energy at 298.15K	-269.035233
Nuclear repulsion energy	269.897901

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3528	3379	0.02
2	A	3493	3345	1.25
3	A	3148	3015	36.73
4	A	3123	2991	44.16
5	A	3046	2917	2.10
6	A	3018	2890	45.27
7	A	1654	1584	16.11
8	A	1646	1576	27.59
9	A	1498	1435	7.46
10	A	1490	1427	5.35
11	A	1463	1401	0.76
12	A	1403	1343	11.32
13	A	1358	1301	5.97
14	A	1265	1212	7.74
15	A	1224	1173	25.37
16	A	1126	1079	14.35
17	A	1018	975	1.29
18	A	933	894	64.45
19	A	897	859	131.97
20	A	846	810	169.77
21	A	735	704	21.55
22	A	500	479	11.26
23	A	411	393	10.95
24	A	344	329	0.06
25	A	256	246	3.35
26	A	244	233	2.52
27	A	3616	3463	0.53
28	A	3578	3426	0.25
29	A	3146	3012	0.50
30	A	3121	2989	12.52
31	A	3066	2936	36.09
32	A	3042	2913	39.44
33	A	1483	1420	0.28
34	A	1471	1409	0.12
35	A	1408	1348	4.16
36	A	1379	1320	8.67
37	A	1337	1281	0.06
38	A	1173	1123	0.21
39	A	1053	1009	1.17
40	A	986	944	0.72
41	A	934	895	0.37
42	A	851	815	0.25
43	A	436	417	2.42
44	A	340	326	12.62
45	A	298	285	0.81
46	A	272	261	64.50
47	A	204	196	3.06
48	A	112	107	1.10

Unscaled Zero Point Vibrational Energy (zpe) 36485.0 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 34941.7 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 B1B95/6-31G(2df,p)

A	B	C
0.14828	0.08630	0.08558

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.371	0.229	0.000
H2	1.504	0.811	0.877
H3	1.504	0.811	-0.877
N4	1.885	-1.027	0.000
H5	1.631	-1.575	0.812
H6	1.631	-1.575	-0.812
N7	-0.896	1.596	0.000
H8	-0.535	2.092	-0.809
H9	-0.535	2.092	0.809
C10	1.175	0.239	0.000
C11	-0.896	-0.467	-1.250
C12	-0.896	-0.467	1.250
H13	-0.536	0.034	-2.155
H14	-0.536	0.034	2.155
H15	-0.570	-1.510	1.291
H16	-0.570	-1.510	-1.291
H17	-1.988	-0.447	-1.265
H18	-1.988	-0.447	1.265

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1502	2.1502	2.5819	2.8149	2.8149	1.4647	2.0384	2.0384	1.5458	1.5246	1.5246	2.1702	2.1702	2.1744	2.1744	2.1611	2.1611
H2	2.1502		1.7548	2.0717	2.3907	2.9268	2.6735	2.9403	2.4092	1.0977	3.4530	2.7450	3.7366	2.5296	3.1397	3.7930	4.2850	3.7313
H3	2.1502	1.7548		2.0717	2.9268	2.3907	2.6735	2.4092	2.9403	1.0977	2.7450	3.4530	2.5296	3.7366	3.7930	3.1397	3.7313	4.2850
N4	2.5819	2.0717	2.0717		1.0127	1.0127	3.8231	4.0301	4.0301	1.4515	3.1007	3.1007	3.4106	3.4106	2.8157	2.8157	4.1151	4.1151
H5	2.8149	2.3907	2.9268	1.0127		1.6246	4.1361	4.5581	4.2598	2.0398	3.4456	2.7944	4.0116	3.0150	2.2537	3.0451	4.3224	3.8175
H6	2.8149	2.9268	2.3907	1.0127	1.6246		4.1361	4.2598	4.5581	2.0398	2.7944	3.4456	3.0150	4.0116	3.0451	2.2537	3.8175	4.3224
N7	1.4647	2.6735	2.6735	3.8231	4.1361	4.1361		1.0159	1.0159	2.4762	2.4127	2.4127	2.6860	2.6860	3.3790	3.3790	2.6390	2.6390
H8	2.0384	2.9403	2.4092	4.0301	4.5581	4.2598	1.0159		1.6190	2.6484	2.6224	3.3054	2.4594	3.6092	4.1697	3.6342	2.9606	3.5862
H9	2.0384	2.4092	2.9403	4.0301	4.2598	4.5581	1.0159	1.6190		2.6484	3.3054	2.6224	3.6092	2.4594	3.6342	4.1697	3.5862	2.9606
C10	1.5458	1.0977	1.0977	1.4515	2.0398	2.0398	2.4762	2.6484	2.6484		2.5206	2.5206	2.7595	2.7595	2.7874	2.7874	3.4744	3.4744
C11	1.5246	3.4530	2.7450	3.1007	3.4456	2.7944	2.4127	2.6224	3.3054	2.5206		2.5009	1.0950	3.4609	2.7658	1.0930	1.0913	2.7418
C12	1.5246	2.7450	3.4530	3.1007	2.7944	3.4456	2.4127	3.3054	2.6224	2.5206	2.5009		3.4609	1.0950	1.0930	2.7658	2.7418	1.0913
H13	2.1702	3.7366	2.5296	3.4106	4.0116	3.0150	2.6860	2.4594	3.6092	2.7595	1.0950	3.4609		4.3101	3.7756	1.7694	1.7691	3.7460
H14	2.1702	2.5296	3.7366	3.4106	3.0150	4.0116	2.6860	3.6092	2.4594	2.7595	3.4609	1.0950	4.3101		1.7694	3.7756	3.7460	1.7691
H15	2.1744	3.1397	3.7930	2.8157	2.2537	3.0451	3.3790	4.1697	3.6342	2.7874	2.7658	1.0930	3.7756	1.7694		2.5811	3.1093	1.7716
H16	2.1744	3.7930	3.1397	2.8157	3.0451	2.2537	3.3790	3.6342	4.1697	2.7874	1.0930	2.7658	1.7694	3.7756	2.5811		1.7716	3.1093
H17	2.1611	4.2850	3.7313	4.1151	4.3224	3.8175	2.6390	2.9606	3.5862	3.4744	1.0913	2.7418	1.7691	3.7460	3.1093	1.7716		2.5296
H18	2.1611	3.7313	4.2850	4.1151	3.8175	4.3224	2.6390	3.5862	2.9606	3.4744	2.7418	1.0913	3.7460	1.7691	1.7716	3.1093	2.5296

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	109.173	C1	N7	H9	109.173
C1	C10	H2	107.647	C1	C10	H3	107.647
C1	C10	N4	118.916	C1	C11	H13	110.807
C1	C11	H16	111.264	C1	C11	H17	110.304
C1	C12	H14	110.807	C1	C12	H15	111.264
C1	C12	H18	110.304	H2	C10	H3	106.126
H2	C10	N4	107.915	H3	C10	N4	107.915
H5	N4	H6	106.667	H5	N4	C10	110.476
H6	N4	C10	110.476	N7	C1	C10	110.646
N7	C1	C11	107.607	N7	C1	C12	107.607
H8	N7	H9	105.650	C10	C1	C11	110.353
C10	C1	C12	110.353	C11	C1	C12	110.201
H13	C11	H16	107.931	H13	C11	H17	108.026
H14	C12	H15	107.931	H14	C12	H18	108.026
H15	C12	H18	108.399	H16	C11	H17	108.399

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.172
2	H	0.102
3	H	0.102
4	N	-0.536
5	H	0.237
6	H	0.237
7	N	-0.537
8	H	0.230
9	H	0.230
10	C	-0.162
11	C	-0.402
12	C	-0.402
13	H	0.115
14	H	0.115
15	H	0.112
16	H	0.112
17	H	0.137
18	H	0.137

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

	x	y	z	Total
	-0.082	-0.242	0.000	0.256
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.680	2.575	0.000
y	2.575	-36.093	0.000
z	0.000	0.000	-36.883

Traceless
	x	y	z
x	-11.192	2.575	0.000
y	2.575	6.189	0.000
z	0.000	0.000	5.003

Polar
3z²-r²	10.007
x²-y²	-11.587
xy	2.575
xz	0.000
yz	0.000

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

	x	y	z
x	8.519	-0.256	0.000
y	-0.256	9.000	0.000
z	0.000	0.000	8.844

<r²> (average value of r²) Å²

<r²>	181.155
(<r²>)^1/2	13.459

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

using model chemistry: B1B95/6-31G(2df,p)

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: B1B95/6-31G(2df,p)

States and conformations

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