CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-269.025508
Energy at 298.15K	-269.040062
Nuclear repulsion energy	269.397032

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3553	3398	0.34
2	A	3510	3358	1.85
3	A	3151	3014	39.19
4	A	3125	2989	50.48
5	A	3049	2917	2.24
6	A	3031	2899	51.00
7	A	1665	1593	28.04
8	A	1655	1583	37.29
9	A	1505	1439	11.45
10	A	1496	1431	9.69
11	A	1469	1405	0.87
12	A	1410	1349	14.48
13	A	1364	1305	5.05
14	A	1261	1207	9.37
15	A	1225	1172	21.62
16	A	1123	1074	27.40
17	A	1011	967	0.38
18	A	928	887	14.42
19	A	856	819	200.65
20	A	821	785	161.85
21	A	731	700	40.26
22	A	508	486	13.46
23	A	417	399	12.81
24	A	350	335	0.14
25	A	255	244	4.84
26	A	246	235	0.97
27	A	3651	3493	2.70
28	A	3606	3449	0.03
29	A	3148	3012	0.54
30	A	3123	2988	14.01
31	A	3080	2946	38.17
32	A	3045	2913	52.09
33	A	1489	1424	1.11
34	A	1477	1413	0.01
35	A	1411	1350	7.32
36	A	1384	1324	10.60
37	A	1337	1279	0.00
38	A	1171	1120	0.25
39	A	1055	1009	0.91
40	A	991	948	0.55
41	A	939	898	0.31
42	A	852	815	0.04
43	A	442	422	3.27
44	A	346	331	17.49
45	A	293	280	0.34
46	A	271	259	78.35
47	A	216	207	0.12
48	A	112	107	3.45

Unscaled Zero Point Vibrational Energy (zpe) 36574.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 34986.8 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 B1B95/6-31+G**

A	B	C
0.14806	0.08582	0.08507

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.372	0.225	0.000
H2	1.505	0.814	0.878
H3	1.505	0.814	-0.878
N4	1.895	-1.019	0.000
H5	1.686	-1.575	0.820
H6	1.686	-1.575	-0.820
N7	-0.900	1.592	0.000
H8	-0.573	2.101	-0.817
H9	-0.573	2.101	0.817
C10	1.177	0.242	0.000
C11	-0.900	-0.470	-1.251
C12	-0.900	-0.470	1.251
H13	-0.538	0.029	-2.157
H14	-0.538	0.029	2.157
H15	-0.581	-1.515	1.291
H16	-0.581	-1.515	-1.291
H17	-1.992	-0.444	-1.263
H18	-1.992	-0.444	1.263

Atom - Atom Distances (Å)

	C1	H2	H3	N4	H5	H6	N7	H8	H9	C10	C11	C12	H13	H14	H15	H16	H17	H18
C1		2.1541	2.1541	2.5863	2.8546	2.8546	1.4652	2.0554	2.0554	1.5492	1.5255	1.5255	2.1726	2.1726	2.1766	2.1766	2.1603	2.1603
H2	2.1541		1.7553	2.0687	2.3961	2.9359	2.6757	2.9739	2.4449	1.0976	3.4587	2.7514	3.7417	2.5351	3.1531	3.8044	4.2887	3.7360
H3	2.1541	1.7553		2.0687	2.9359	2.3961	2.6757	2.4449	2.9739	1.0976	2.7514	3.4587	2.5351	3.7417	3.8044	3.1531	3.7360	4.2887
N4	2.5863	2.0687	2.0687		1.0127	1.0127	3.8248	4.0606	4.0606	1.4509	3.1114	3.1114	3.4167	3.4167	2.8359	2.8359	4.1274	4.1274
H5	2.8546	2.3961	2.9359	1.0127		1.6396	4.1700	4.6141	4.3142	2.0572	3.4925	2.8450	4.0476	3.0510	2.3155	3.0974	4.3753	3.8730
H6	2.8546	2.9359	2.3961	1.0127	1.6396		4.1700	4.3142	4.6141	2.0572	2.8450	3.4925	3.0510	4.0476	3.0974	2.3155	3.8730	4.3753
N7	1.4652	2.6757	2.6757	3.8248	4.1700	4.1700		1.0161	1.0161	2.4771	2.4118	2.4118	2.6884	2.6884	3.3797	3.3797	2.6334	2.6334
H8	2.0554	2.9739	2.4449	4.0606	4.6141	4.3142	1.0161		1.6331	2.6802	2.6274	3.3151	2.4678	3.6244	4.1850	3.6467	2.9478	3.5800
H9	2.0554	2.4449	2.9739	4.0606	4.3142	4.6141	1.0161	1.6331		2.6802	3.3151	2.6274	3.6244	2.4678	3.6467	4.1850	3.5800	2.9478
C10	1.5492	1.0976	1.0976	1.4509	2.0572	2.0572	2.4771	2.6802	2.6802		2.5269	2.5269	2.7641	2.7641	2.8002	2.8002	3.4795	3.4795
C11	1.5255	3.4587	2.7514	3.1114	3.4925	2.8450	2.4118	2.6274	3.3151	2.5269		2.5027	1.0958	3.4640	2.7671	1.0938	1.0922	2.7416
C12	1.5255	2.7514	3.4587	3.1114	2.8450	3.4925	2.4118	3.3151	2.6274	2.5269	2.5027		3.4640	1.0958	1.0938	2.7671	2.7416	1.0922
H13	2.1726	3.7417	2.5351	3.4167	4.0476	3.0510	2.6884	2.4678	3.6244	2.7641	1.0958	3.4640		4.3147	3.7783	1.7713	1.7710	3.7468
H14	2.1726	2.5351	3.7417	3.4167	3.0510	4.0476	2.6884	3.6244	2.4678	2.7641	3.4640	1.0958	4.3147		1.7713	3.7783	3.7468	1.7710
H15	2.1766	3.1531	3.8044	2.8359	2.3155	3.0974	3.3797	4.1850	3.6467	2.8002	2.7671	1.0938	3.7783	1.7713		2.5814	3.1083	1.7717
H16	2.1766	3.8044	3.1531	2.8359	3.0974	2.3155	3.3797	3.6467	4.1850	2.8002	1.0938	2.7671	1.7713	3.7783	2.5814		1.7717	3.1083
H17	2.1603	4.2887	3.7360	4.1274	4.3753	3.8730	2.6334	2.9478	3.5800	3.4795	1.0922	2.7416	1.7710	3.7468	3.1083	1.7717		2.5267
H18	2.1603	3.7360	4.2887	4.1274	3.8730	4.3753	2.6334	3.5800	2.9478	3.4795	2.7416	1.0922	3.7468	1.7710	1.7717	3.1083	2.5267

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	110.551	C1	N7	H9	110.551
C1	C10	H2	107.728	C1	C10	H3	107.728
C1	C10	N4	119.067	C1	C11	H13	110.892
C1	C11	H16	111.337	C1	C11	H17	110.134
C1	C12	H14	110.892	C1	C12	H15	111.337
C1	C12	H18	110.134	H2	C10	H3	106.183
H2	C10	N4	107.727	H3	C10	N4	107.727
H5	N4	H6	108.096	H5	N4	C10	112.016
H6	N4	C10	112.016	N7	C1	C10	110.491
N7	C1	C11	107.480	N7	C1	C12	107.480
H8	N7	H9	106.956	C10	C1	C11	110.537
C10	C1	C12	110.537	C11	C1	C12	110.224
H13	C11	H16	107.995	H13	C11	H17	108.083
H14	C12	H15	107.995	H14	C12	H18	108.083
H15	C12	H18	108.291	H16	C11	H17	108.291

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.157
2	H	0.148
3	H	0.148
4	N	-0.631
5	H	0.294
6	H	0.294
7	N	-0.570
8	H	0.291
9	H	0.291
10	C	-0.152
11	C	-0.461
12	C	-0.461
13	H	0.153
14	H	0.153
15	H	0.152
16	H	0.152
17	H	0.178
18	H	0.178

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

	x	y	z	Total
	-0.100	-0.325	0.000	0.340
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.428	2.853	0.000
y	2.853	-37.023	0.000
z	0.000	0.000	-37.511

Traceless
	x	y	z
x	-13.161	2.853	0.000
y	2.853	6.947	0.000
z	0.000	0.000	6.214

Polar
3z²-r²	12.429
x²-y²	-13.405
xy	2.853
xz	0.000
yz	0.000

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

	x	y	z
x	10.233	-0.340	0.000
y	-0.340	9.972	0.000
z	0.000	0.000	9.666

<r²> (average value of r²) Å²

<r²>	182.998
(<r²>)^1/2	13.528

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

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

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