CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A
1	3	no	CS methyls geared	¹A^'

Energy calculated at G4

	hartrees
Energy at 0K	-248.358710
Energy at 298.15K	-248.351656
HF Energy	-248.532645
Nuclear repulsion energy	181.621940

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3157	3047	1.08
2	A'	3115	3006	15.72
3	A'	3018	2912	54.39
4	A'	3006	2901	47.22
5	A'	2931	2829	89.78
6	A'	1798	1735	389.18
7	A'	1544	1490	17.77
8	A'	1505	1453	13.73
9	A'	1472	1420	7.49
10	A'	1440	1390	7.63
11	A'	1434	1384	12.36
12	A'	1417	1367	78.54
13	A'	1286	1241	35.47
14	A'	1101	1063	111.57
15	A'	1086	1048	2.54
16	A'	877	847	1.87
17	A'	663	639	6.93
18	A'	391	378	1.53
19	A'	323	312	11.66
20	A"	3066	2958	24.02
21	A"	3053	2946	41.99
22	A"	1498	1446	11.79
23	A"	1476	1425	3.25
24	A"	1183	1142	2.11
25	A"	1134	1095	0.06
26	A"	1029	993	0.24
27	A"	339	327	13.95
28	A"	233	225	1.11
29	A"	182	175	0.08
30	A"	132	128	0.18

Unscaled Zero Point Vibrational Energy (zpe) 22445.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 21659.4 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 B3LYP/6-31G(2df,p)

A	B	C
0.29803	0.13988	0.09875

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.695	-0.826	0.000
O2	0.208	-1.937	0.000
N3	0.000	0.347	0.000
C4	-1.451	0.334	0.000
C5	0.667	1.629	0.000
H6	1.789	-0.649	0.000
H7	-1.776	-0.706	0.000
H8	-1.845	0.842	0.889
H9	-1.845	0.842	-0.889
H10	1.750	1.479	0.000
H11	0.399	2.217	-0.888
H12	0.399	2.217	0.888

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2131	1.3630	2.4389	2.4548	1.1084	2.4736	3.1654	3.1654	2.5350	3.1830	3.1830
O2	1.2131		2.2932	2.8121	3.5951	2.0394	2.3345	3.5670	3.5670	3.7480	4.2515	4.2515
N3	1.3630	2.2932		1.4506	1.4451	2.0474	2.0646	2.1067	2.1067	2.0842	2.1079	2.1079
C4	2.4389	2.8121	1.4506		2.4819	3.3854	1.0900	1.0970	1.0970	3.3989	2.7844	2.7844
C5	2.4548	3.5951	1.4451	2.4819		2.5390	3.3793	2.7781	2.7781	1.0930	1.0978	1.0978
H6	1.1084	2.0394	2.0474	3.3854	2.5390		3.5653	4.0268	4.0268	2.1285	3.3060	3.3060
H7	2.4736	2.3345	2.0646	1.0900	3.3793	3.5653		1.7864	1.7864	4.1480	3.7498	3.7498
H8	3.1654	3.5670	2.1067	1.0970	2.7781	4.0268	1.7864		1.7783	3.7571	3.1753	2.6315
H9	3.1654	3.5670	2.1067	1.0970	2.7781	4.0268	1.7864	1.7783		3.7571	2.6315	3.1753
H10	2.5350	3.7480	2.0842	3.3989	1.0930	2.1285	4.1480	3.7571	3.7571		1.7763	1.7763
H11	3.1830	4.2515	2.1079	2.7844	1.0978	3.3060	3.7498	3.1753	2.6315	1.7763		1.7757
H12	3.1830	4.2515	2.1079	2.7844	1.0978	3.3060	3.7498	2.6315	3.1753	1.7763	1.7757

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.358	C1	N3	C5	121.989
O2	C1	N3	125.903	O2	C1	H6	122.767
N3	C1	H6	111.330	N3	C4	H7	107.913
N3	C4	H8	110.868	N3	C4	H9	110.868
N3	C5	H10	109.504	N3	C5	H11	111.284
N3	C5	H12	111.284	C4	N3	C5	117.653
H7	C4	H8	109.444	H7	C4	H9	109.444
H8	C4	H9	108.288	H10	C5	H11	108.334
H10	C5	H12	108.334	H11	C5	H12	108.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.156
2	O	-0.340
3	N	-0.026
4	C	-0.339
5	C	-0.332
6	H	0.070
7	H	0.169
8	H	0.124
9	H	0.124
10	H	0.138
11	H	0.128
12	H	0.128

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

	x	y	z	Total
	0.131	3.715	0.000	3.717
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	123.732
(<r²>)^1/2	11.123

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: G4

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

Conformer 3 (CS methyls geared)

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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-248.358708
Energy at 298.15K	-248.367494
HF Energy	-248.532640
Nuclear repulsion energy	181.617423