CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-265.862382
Energy at 298.15K	-265.877402
Nuclear repulsion energy	268.942785

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3345	0.67
2	A	3652	3296	0.28
3	A	3285	2965	45.75
4	A	3254	2937	58.86
5	A	3197	2885	15.29
6	A	3188	2878	30.63
7	A	1840	1661	54.08
8	A	1838	1659	1.89
9	A	1682	1518	11.14
10	A	1676	1512	4.80
11	A	1646	1485	0.72
12	A	1576	1423	11.10
13	A	1505	1359	1.98
14	A	1368	1235	15.27
15	A	1339	1209	19.47
16	A	1146	1034	13.05
17	A	1096	989	1.55
18	A	992	895	7.41
19	A	789	712	3.75
20	A	768	693	358.20
21	A	650	587	252.48
22	A	542	489	55.19
23	A	442	399	21.76
24	A	390	352	3.74
25	A	298	269	1.59
26	A	273	246	3.93
27	A	3812	3441	2.49
28	A	3751	3386	0.03
29	A	3278	2959	0.28
30	A	3250	2934	15.02
31	A	3229	2915	40.49
32	A	3188	2878	48.19
33	A	1664	1502	1.76
34	A	1659	1497	0.31
35	A	1556	1404	17.18
36	A	1519	1371	0.35
37	A	1448	1307	2.27
38	A	1276	1151	0.01
39	A	1137	1027	1.33
40	A	1112	1003	0.78
41	A	1031	930	0.02
42	A	921	831	0.55
43	A	468	422	0.95
44	A	371	335	10.24
45	A	334	301	19.93
46	A	290	261	83.16
47	A	249	225	0.28
48	A	134	121	2.17

Unscaled Zero Point Vibrational Energy (zpe) 38904.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 35115.6 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/3-21G*

A	B	C
0.14753	0.08556	0.08467

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.429	0.000
H2	1.486	-0.858	0.873
H3	1.486	-0.858	-0.873
N4	0.105	-2.137	0.000
H5	-0.414	-2.331	0.834
H6	-0.414	-2.331	-0.834
N7	0.884	1.612	0.000
H8	1.447	1.689	-0.829
H9	1.447	1.689	0.829
C10	0.841	-0.871	0.000
C11	-0.874	0.510	-1.258
C12	-0.874	0.510	1.258
H13	-0.259	0.468	-2.152
H14	-0.259	0.468	2.152
H15	-1.582	-0.309	1.290
H16	-1.582	-0.309	-1.290
H17	-1.416	1.446	-1.260
H18	-1.416	1.446	1.260

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1503	2.1503	2.5671	2.9124	2.9124	1.4770	2.0911	2.0911	1.5484	1.5336	1.5336	2.1682	2.1682	2.1706	2.1706	2.1518	2.1518
H2	2.1503		1.7466	2.0750	2.4047	2.9488	2.6877	3.0640	2.5477	1.0854	3.4609	2.7542	3.7357	2.5371	3.1443	3.7937	4.2758	3.7255
H3	2.1503	1.7466		2.0750	2.9488	2.4047	2.6877	2.5477	3.0640	1.0854	2.7542	3.4609	2.5371	3.7357	3.7937	3.1443	3.7255	4.2758
N4	2.5671	2.0750	2.0750		1.0012	1.0012	3.8286	4.1387	4.1387	1.4640	3.0890	3.0890	3.3981	3.3981	2.8015	2.8015	4.0913	4.0913
H5	2.9124	2.4047	2.9488	1.0012		1.6677	4.2341	4.7326	4.4306	2.0983	3.5575	2.9088	4.0958	3.0978	2.3792	3.1564	4.4339	3.9313
H6	2.9124	2.9488	2.4047	1.0012	1.6677		4.2341	4.4306	4.7326	2.0983	2.9088	3.5575	3.0978	4.0958	3.1564	2.3792	3.9313	4.4339
N7	1.4770	2.6877	2.6877	3.8286	4.2341	4.2341		1.0058	1.0058	2.4836	2.4261	2.4261	2.6922	2.6922	3.3816	3.3816	2.6279	2.6279
H8	2.0911	3.0640	2.5477	4.1387	4.7326	4.4306	1.0058		1.6588	2.7592	2.6389	3.3370	2.4808	3.6463	4.2029	3.6586	2.9060	3.5534
H9	2.0911	2.5477	3.0640	4.1387	4.4306	4.7326	1.0058	1.6588		2.7592	3.3370	2.6389	3.6463	2.4808	3.6586	4.2029	3.5534	2.9060
C10	1.5484	1.0854	1.0854	1.4640	2.0983	2.0983	2.4836	2.7592	2.7592		2.5360	2.5360	2.7635	2.7635	2.8024	2.8024	3.4723	3.4723
C11	1.5336	3.4609	2.7542	3.0890	3.5575	2.9088	2.4261	2.6389	3.3370	2.5360		2.5150	1.0866	3.4651	2.7679	1.0832	1.0823	2.7406
C12	1.5336	2.7542	3.4609	3.0890	2.9088	3.5575	2.4261	3.3370	2.6389	2.5360	2.5150		3.4651	1.0866	1.0832	2.7679	2.7406	1.0823
H13	2.1682	3.7357	2.5371	3.3981	4.0958	3.0978	2.6922	2.4808	3.6463	2.7635	1.0866	3.4651		4.3047	3.7687	1.7602	1.7585	3.7341
H14	2.1682	2.5371	3.7357	3.3981	3.0978	4.0958	2.6922	3.6463	2.4808	2.7635	3.4651	1.0866	4.3047		1.7602	3.7687	3.7341	1.7585
H15	2.1706	3.1443	3.7937	2.8015	2.3792	3.1564	3.3816	4.2029	3.6586	2.8024	2.7679	1.0832	3.7687	1.7602		2.5796	3.1005	1.7636
H16	2.1706	3.7937	3.1443	2.8015	3.1564	2.3792	3.3816	3.6586	4.2029	2.8024	1.0832	2.7679	1.7602	3.7687	2.5796		1.7636	3.1005
H17	2.1518	4.2758	3.7255	4.0913	4.4339	3.9313	2.6279	2.9060	3.5534	3.4723	1.0823	2.7406	1.7585	3.7341	3.1005	1.7636		2.5208
H18	2.1518	3.7255	4.2758	4.0913	3.9313	4.4339	2.6279	3.5534	2.9060	3.4723	2.7406	1.0823	3.7341	1.7585	1.7636	3.1005	2.5208

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	113.394	C1	N7	H9	113.394
C1	C10	H2	108.176	C1	C10	H3	108.176
C1	C10	N4	116.874	C1	C11	H13	110.531
C1	C11	H16	110.920	C1	C11	H17	109.485
C1	C12	H14	110.531	C1	C12	H15	110.920
C1	C12	H18	109.485	H2	C10	H3	107.144
H2	C10	N4	108.041	H3	C10	N4	108.041
H5	N4	H6	112.784	H5	N4	C10	115.388
H6	N4	C10	115.388	N7	C1	C10	110.336
N7	C1	C11	107.370	N7	C1	C12	107.370
H8	N7	H9	111.105	C10	C1	C11	110.741
C10	C1	C12	110.741	C11	C1	C12	110.168
H13	C11	H16	108.440	H13	C11	H17	108.349
H14	C12	H15	108.440	H14	C12	H18	108.349
H15	C12	H18	109.059	H16	C11	H17	109.059

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG
1	C	-0.016	0.660
2	H	0.202	-0.027
3	H	0.202	-0.027
4	N	-0.808	-1.118
5	H	0.303	0.401
6	H	0.303	0.401
7	N	-0.765	-1.159
8	H	0.291	0.383
9	H	0.291	0.383
10	C	-0.133	0.330
11	C	-0.528	-0.289
12	C	-0.528	-0.289
13	H	0.186	0.063
14	H	0.186	0.063
15	H	0.185	0.034
16	H	0.185	0.034
17	H	0.222	0.079
18	H	0.222	0.079

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

	x	y	z	Total
	-0.127	-0.137	0.000	0.187
CHELPG	-0.133	-0.202	0.000	0.242
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.523	5.063	0.000
y	5.063	-47.327	0.000
z	0.000	0.000	-37.110

Traceless
	x	y	z
x	4.696	5.063	0.000
y	5.063	-10.010	0.000
z	0.000	0.000	5.315

Polar
3z²-r²	10.629
x²-y²	9.804
xy	5.063
xz	0.000
yz	0.000

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

	x	y	z
x	7.101	0.598	0.000
y	0.598	7.168	0.000
z	0.000	0.000	7.685

<r²> (average value of r²) Å²

<r²>	183.263
(<r²>)^1/2	13.537

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

using model chemistry: HF/3-21G*

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/3-21G*

States and conformations

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