CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-269.050933
Energy at 298.15K	-269.065544
Nuclear repulsion energy	269.890344

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3524	3378	0.96
2	A	3483	3339	4.63
3	A	3138	3008	48.44
4	A	3110	2981	60.20
5	A	3042	2916	1.00
6	A	3021	2896	55.24
7	A	1711	1640	24.90
8	A	1703	1632	38.65
9	A	1520	1457	12.55
10	A	1511	1448	8.37
11	A	1477	1416	0.49
12	A	1420	1361	13.69
13	A	1370	1313	6.44
14	A	1271	1218	6.78
15	A	1229	1179	23.58
16	A	1125	1079	15.38
17	A	1022	980	1.19
18	A	935	896	70.31
19	A	905	868	169.25
20	A	853	818	189.85
21	A	738	708	25.50
22	A	504	483	13.31
23	A	412	395	12.21
24	A	349	335	0.06
25	A	256	245	2.04
26	A	248	238	4.91
27	A	3609	3460	0.08
28	A	3564	3416	1.78
29	A	3134	3005	0.63
30	A	3108	2979	16.88
31	A	3063	2936	45.40
32	A	3036	2911	51.56
33	A	1504	1441	1.08
34	A	1490	1429	0.04
35	A	1424	1366	3.43
36	A	1397	1339	14.75
37	A	1353	1297	0.30
38	A	1187	1138	0.32
39	A	1065	1021	1.32
40	A	997	956	0.67
41	A	944	904	0.27
42	A	855	820	0.20
43	A	439	421	2.54
44	A	345	331	17.72
45	A	305	292	5.18
46	A	278	267	75.88
47	A	215	206	1.67
48	A	112	107	1.93

Unscaled Zero Point Vibrational Energy (zpe) 36649.1 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 35131.8 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 B1B95/6-311G*

A	B	C
0.14856	0.08615	0.08545

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.371	0.227	0.000
H2	1.505	0.811	0.875
H3	1.505	0.811	-0.875
N4	1.890	-1.024	0.000
H5	1.653	-1.574	0.815
H6	1.653	-1.574	-0.815
N7	-0.898	1.594	0.000
H8	-0.544	2.092	-0.811
H9	-0.544	2.092	0.811
C10	1.174	0.239	0.000
C11	-0.898	-0.467	-1.248
C12	-0.898	-0.467	1.248
H13	-0.532	0.026	-2.154
H14	-0.532	0.026	2.154
H15	-0.588	-1.513	1.287
H16	-0.588	-1.513	-1.287
H17	-1.988	-0.434	-1.266
H18	-1.988	-0.434	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		2.1508	2.1508	2.5840	2.8293	2.8293	1.4654	2.0409	2.0409	1.5452	1.5223	1.5223	2.1697	2.1697	2.1757	2.1757	2.1572	2.1572
H2	2.1508		1.7502	2.0688	2.3905	2.9272	2.6746	2.9462	2.4166	1.0966	3.4519	2.7471	3.7338	2.5299	3.1547	3.8025	4.2817	3.7283
H3	2.1508	1.7502		2.0688	2.9272	2.3905	2.6746	2.4166	2.9462	1.0966	2.7471	3.4519	2.5299	3.7338	3.8025	3.1547	3.7283	4.2817
N4	2.5840	2.0688	2.0688		1.0121	1.0121	3.8246	4.0356	4.0356	1.4514	3.1052	3.1052	3.4069	3.4069	2.8351	2.8351	4.1219	4.1219
H5	2.8293	2.3905	2.9272	1.0121		1.6307	4.1487	4.5726	4.2734	2.0448	3.4629	2.8143	4.0187	3.0206	2.2906	3.0734	4.3460	3.8416
H6	2.8293	2.9272	2.3905	1.0121	1.6307		4.1487	4.2734	4.5726	2.0448	2.8143	3.4629	3.0206	4.0187	3.0734	2.2906	3.8416	4.3460
N7	1.4654	2.6746	2.6746	3.8246	4.1487	4.1487		1.0156	1.0156	2.4761	2.4099	2.4099	2.6901	2.6901	3.3783	3.3783	2.6275	2.6275
H8	2.0409	2.9462	2.4166	4.0356	4.5726	4.2734	1.0156		1.6230	2.6535	2.6198	3.3038	2.4642	3.6145	4.1719	3.6367	2.9445	3.5750
H9	2.0409	2.4166	2.9462	4.0356	4.2734	4.5726	1.0156	1.6230		2.6535	3.3038	2.6198	3.6145	2.4642	3.6367	4.1719	3.5750	2.9445
C10	1.5452	1.0966	1.0966	1.4514	2.0448	2.0448	2.4761	2.6535	2.6535		2.5200	2.5200	2.7561	2.7561	2.7986	2.7986	3.4718	3.4718
C11	1.5223	3.4519	2.7471	3.1052	3.4629	2.8143	2.4099	2.6198	3.3038	2.5200		2.4966	1.0945	3.4576	2.7607	1.0922	1.0904	2.7408
C12	1.5223	2.7471	3.4519	3.1052	2.8143	3.4629	2.4099	3.3038	2.6198	2.5200	2.4966		3.4576	1.0945	1.0922	2.7607	2.7408	1.0904
H13	2.1697	3.7338	2.5299	3.4069	4.0187	3.0206	2.6901	2.4642	3.6145	2.7561	1.0945	3.4576		4.3088	3.7707	1.7673	1.7664	3.7460
H14	2.1697	2.5299	3.7338	3.4069	3.0206	4.0187	2.6901	3.6145	2.4642	2.7561	3.4576	1.0945	4.3088		1.7673	3.7707	3.7460	1.7664
H15	2.1757	3.1547	3.8025	2.8351	2.2906	3.0734	3.3783	4.1719	3.6367	2.7986	2.7607	1.0922	3.7707	1.7673		2.5750	3.1061	1.7682
H16	2.1757	3.8025	3.1547	2.8351	3.0734	2.2906	3.3783	3.6367	4.1719	2.7986	1.0922	2.7607	1.7673	3.7707	2.5750		1.7682	3.1061
H17	2.1572	4.2817	3.7283	4.1219	4.3460	3.8416	2.6275	2.9445	3.5750	3.4718	1.0904	2.7408	1.7664	3.7460	3.1061	1.7682		2.5326
H18	2.1572	3.7283	4.2817	4.1219	3.8416	4.3460	2.6275	3.5750	2.9445	3.4718	2.7408	1.0904	3.7460	1.7664	1.7682	3.1061	2.5326

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	109.351	C1	N7	H9	109.351
C1	C10	H2	107.797	C1	C10	H3	107.797
C1	C10	N4	119.121	C1	C11	H13	110.960
C1	C11	H16	111.583	C1	C11	H17	110.216
C1	C12	H14	110.960	C1	C12	H15	111.583
C1	C12	H18	110.216	H2	C10	H3	105.884
H2	C10	N4	107.756	H3	C10	N4	107.756
H5	N4	H6	107.339	H5	N4	C10	110.946
H6	N4	C10	110.946	N7	C1	C10	110.634
N7	C1	C11	107.510	N7	C1	C12	107.510
H8	N7	H9	106.066	C10	C1	C11	110.467
C10	C1	C12	110.467	C11	C1	C12	110.165
H13	C11	H16	107.841	H13	C11	H17	107.890
H14	C12	H15	107.841	H14	C12	H18	107.890
H15	C12	H18	108.219	H16	C11	H17	108.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.036
2	H	0.210
3	H	0.210
4	N	-0.727
5	H	0.318
6	H	0.318
7	N	-0.709
8	H	0.315
9	H	0.315
10	C	-0.278
11	C	-0.618
12	C	-0.618
13	H	0.209
14	H	0.209
15	H	0.204
16	H	0.204
17	H	0.237
18	H	0.237

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

	x	y	z	Total
	-0.056	-0.253	0.000	0.259
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.604	2.690	0.000
y	2.690	-36.461	0.000
z	0.000	0.000	-37.460

Traceless
	x	y	z
x	-12.643	2.690	0.000
y	2.690	7.071	0.000
z	0.000	0.000	5.572

Polar
3z²-r²	11.144
x²-y²	-13.143
xy	2.690
xz	0.000
yz	0.000

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

	x	y	z
x	8.892	-0.182	0.000
y	-0.182	9.289	0.000
z	0.000	0.000	9.218

<r²> (average value of r²) Å²

<r²>	181.750
(<r²>)^1/2	13.481

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

using model chemistry: B1B95/6-311G*

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: B1B95/6-311G*

States and conformations

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