CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-248.619280
Energy at 298.15K	-248.627683
HF Energy	-248.619280
Nuclear repulsion energy	181.777393

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3031	1.35
2	A'	3112	2996	15.54
3	A'	3017	2904	58.83
4	A'	3007	2895	46.54
5	A'	2941	2831	86.50
6	A'	1758	1693	465.08
7	A'	1541	1484	21.49
8	A'	1506	1449	11.30
9	A'	1472	1417	8.19
10	A'	1442	1388	5.53
11	A'	1433	1379	15.29
12	A'	1413	1361	83.71
13	A'	1277	1229	33.98
14	A'	1097	1056	116.20
15	A'	1082	1042	4.67
16	A'	872	839	1.81
17	A'	660	636	7.10
18	A'	394	379	1.65
19	A'	320	308	11.60
20	A"	3060	2945	21.24
21	A"	3049	2935	45.48
22	A"	1501	1445	14.34
23	A"	1480	1425	3.84
24	A"	1178	1134	2.56
25	A"	1131	1088	0.11
26	A"	1024	985	0.03
27	A"	340	327	16.14
28	A"	234	226	0.96
29	A"	175	168	0.04
30	A"	122	118	0.28

Unscaled Zero Point Vibrational Energy (zpe) 22392.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 21555.1 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/Def2TZVPP

A	B	C
0.29816	0.14006	0.09883

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.692	-0.828	0.000
O2	0.212	-1.940	0.000
N3	0.000	0.342	0.000
C4	-1.453	0.348	0.000
C5	0.668	1.624	0.000
H6	1.784	-0.657	0.000
H7	-1.795	-0.682	0.000
H8	-1.839	0.855	0.887
H9	-1.839	0.855	-0.887
H10	1.746	1.472	0.000
H11	0.403	2.209	-0.885
H12	0.403	2.209	0.885

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2122	1.3593	2.4464	2.4514	1.1051	2.4914	3.1664	3.1664	2.5293	3.1763	3.1763
O2	1.2122		2.2925	2.8301	3.5933	2.0296	2.3685	3.5787	3.5787	3.7413	4.2473	4.2473
N3	1.3593	2.2925		1.4532	1.4453	2.0450	2.0667	2.1055	2.1055	2.0796	2.1050	2.1050
C4	2.4464	2.8301	1.4532		2.4754	3.3898	1.0855	1.0923	1.0923	3.3909	2.7734	2.7734
C5	2.4514	3.5933	1.4453	2.4754		2.5392	3.3741	2.7690	2.7690	1.0886	1.0939	1.0939
H6	1.1051	2.0296	2.0450	3.3898	2.5392		3.5791	4.0252	4.0252	2.1292	3.3026	3.3026
H7	2.4914	2.3685	2.0667	1.0855	3.3741	3.5791		1.7752	1.7752	4.1447	3.7381	3.7381
H8	3.1664	3.5787	2.1055	1.0923	2.7690	4.0252	1.7752		1.7748	3.7449	3.1628	2.6195
H9	3.1664	3.5787	2.1055	1.0923	2.7690	4.0252	1.7752	1.7748		3.7449	2.6195	3.1628
H10	2.5293	3.7413	2.0796	3.3909	1.0886	2.1292	4.1447	3.7449	3.7449		1.7697	1.7697
H11	3.1763	4.2473	2.1050	2.7734	1.0939	3.3026	3.7381	3.1628	2.6195	1.7697		1.7702
H12	3.1763	4.2473	2.1050	2.7734	1.0939	3.3026	3.7381	2.6195	3.1628	1.7697	1.7702

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.847	C1	N3	C5	121.842
O2	C1	N3	126.033	O2	C1	H6	122.222
N3	C1	H6	111.745	N3	C4	H7	108.117
N3	C4	H8	110.817	N3	C4	H9	110.817
N3	C5	H10	109.512	N3	C5	H11	111.242
N3	C5	H12	111.242	C4	N3	C5	117.311
H7	C4	H8	109.200	H7	C4	H9	109.200
H8	C4	H9	108.661	H10	C5	H11	108.365
H10	C5	H12	108.365	H11	C5	H12	108.021

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.145
2	O	-0.358
3	N	-0.107
4	C	-0.181
5	C	-0.161
6	H	0.051
7	H	0.123
8	H	0.098
9	H	0.098
10	H	0.091
11	H	0.100
12	H	0.100

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

	x	y	z	Total
	0.157	4.043	0.000	4.046
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.993	0.585	0.000
y	0.585	-37.480	0.000
z	0.000	0.000	-31.265

Traceless
	x	y	z
x	6.380	0.585	0.000
y	0.585	-7.851	0.000
z	0.000	0.000	1.471

Polar
3z²-r²	2.942
x²-y²	9.488
xy	0.585
xz	0.000
yz	0.000

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

	x	y	z
x	7.646	-0.191	0.000
y	-0.191	8.967	0.000
z	0.000	0.000	5.531

<r²> (average value of r²) Å²

<r²>	124.131
(<r²>)^1/2	11.141

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-248.619278
Energy at 298.15K	-248.627680
HF Energy	-248.619278
Nuclear repulsion energy	181.776859

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3031	1.35
2	A	3113	2997	15.44
3	A	3060	2945	19.66
4	A	3050	2936	47.03
5	A	3017	2904	59.59
6	A	3008	2896	45.64
7	A	2942	2832	86.55
8	A	1758	1692	465.13
9	A	1541	1484	21.50
10	A	1506	1449	11.18
11	A	1501	1445	14.50
12	A	1480	1425	3.72
13	A	1473	1417	8.33
14	A	1441	1388	5.62
15	A	1433	1379	15.32
16	A	1414	1361	83.74
17	A	1277	1229	34.18
18	A	1178	1134	2.53
19	A	1131	1088	0.12
20	A	1097	1056	115.06
21	A	1081	1041	5.29
22	A	1024	986	0.03
23	A	872	840	1.82
24	A	660	636	7.12
25	A	395	380	1.66
26	A	341	328	16.19
27	A	320	308	11.55
28	A	235	226	0.96
29	A	173	167	0.03
30	A	121	117	0.28

Unscaled Zero Point Vibrational Energy (zpe) 22394.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 21557.0 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/Def2TZVPP

A	B	C
0.29813	0.14006	0.09883

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.848	-0.670	-0.016
O2	-1.928	-0.121	0.032
N3	0.352	-0.013	-0.099
C4	0.373	1.441	0.010
C5	1.605	-0.737	0.033
H6	-0.704	-1.761	-0.023
H7	0.921	1.872	-0.832
H8	-0.660	1.782	-0.004
H9	0.853	1.748	0.944
H10	2.290	-0.443	-0.765
H11	2.076	-0.531	1.000
H12	1.407	-1.807	-0.046

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2125	1.3711	2.4393	2.4545	1.1006	3.2027	2.4598	3.1086	3.2347	3.0991	2.5259
O2	1.2125		2.2869	2.7816	3.5862	2.0474	3.5828	2.2874	3.4723	4.3052	4.1398	3.7381
N3	1.3711	2.2869		1.4585	1.4523	2.0439	2.1011	2.0635	2.1072	2.0936	2.1085	2.0812
C4	2.4393	2.7816	1.4585		2.5018	3.3790	1.0926	1.0883	1.0942	2.7967	2.7867	3.4086
C5	2.4545	3.5862	1.4523	2.5018		2.5268	2.8320	3.3876	2.7511	1.0925	1.0949	1.0909
H6	1.1006	2.0474	2.0439	3.3790	2.5268		4.0614	3.5440	3.9591	3.3551	3.2082	2.1122
H7	3.2027	3.5828	2.1011	1.0926	2.8320	4.0614		1.7866	1.7817	2.6899	3.2342	3.7928
H8	2.4598	2.2874	2.0635	1.0883	3.3876	3.5440	1.7866		1.7858	3.7725	3.7206	4.1419
H9	3.1086	3.4723	2.1072	1.0942	2.7511	3.9591	1.7817	1.7858		3.1281	2.5866	3.7313
H10	3.2347	4.3052	2.0936	2.7967	1.0925	3.3551	2.6899	3.7725	3.1281		1.7797	1.7769
H11	3.0991	4.1398	2.1085	2.7867	1.0949	3.2082	3.2342	3.7206	2.5866	1.7797		1.7803
H12	2.5259	3.7381	2.0812	3.4086	1.0909	2.1122	3.7928	4.1419	3.7313	1.7769	1.7803

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.067	C1	N3	C5	120.738
O2	C1	N3	124.427	O2	C1	H6	124.463
N3	C1	H6	111.096	N3	C4	H7	110.067
N3	C4	H8	107.341	N3	C4	H9	110.464
N3	C5	H10	109.905	N3	C5	H11	110.965
N3	C5	H12	109.013	C4	N3	C5	118.514
H7	C4	H8	110.008	H7	C4	H9	109.130
H8	C4	H9	109.815	H10	C5	H11	108.904
H10	C5	H12	108.945	H11	C5	H12	109.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.145
2	O	-0.358
3	N	-0.107
4	C	-0.181
5	C	-0.161
6	H	0.052
7	H	0.098
8	H	0.124
9	H	0.098
10	H	0.100
11	H	0.100
12	H	0.091

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

	x	y	z	Total
	4.030	-0.381	0.000	4.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.519	-0.055	-0.000
y	-0.055	-27.954	-0.000
z	-0.000	-0.000	-31.265

Traceless
	x	y	z
x	-7.910	-0.055	-0.000
y	-0.055	6.438	-0.000
z	-0.000	-0.000	1.471

Polar
3z²-r²	2.943
x²-y²	-9.565
xy	-0.055
xz	-0.000
yz	-0.000

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

	x	y	z
x	8.984	0.117	0.000
y	0.117	7.628	0.000
z	0.000	0.000	5.531

<r²> (average value of r²) Å²

<r²>	124.134
(<r²>)^1/2	11.142

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇NO (dimethylformamide)