CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-248.460739
Energy at 298.15K
HF Energy	-248.460739
Nuclear repulsion energy	181.070888

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 B97D3/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVTZ

A	B	C
0.29686	0.13870	0.09804

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.693	-0.831	0.000
O2	0.203	-1.950	0.000
N3	0.000	0.346	0.000
C4	-1.454	0.350	0.000
C5	0.675	1.629	0.000
H6	1.789	-0.657	0.000
H7	-1.800	-0.683	0.000
H8	-1.835	0.866	0.890
H9	-1.835	0.866	-0.890
H10	1.757	1.472	0.000
H11	0.406	2.213	-0.890
H12	0.406	2.213	0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2217	1.3653	2.4498	2.4592	1.1101	2.4969	3.1714	3.1714	2.5367	3.1835	3.1835
O2	1.2217		2.3046	2.8345	3.6093	2.0461	2.3695	3.5877	3.5877	3.7582	4.2612	4.2612
N3	1.3653	2.3046		1.4536	1.4495	2.0515	2.0734	2.1044	2.1044	2.0870	2.1073	2.1073
C4	2.4498	2.8345	1.4536		2.4831	3.3960	1.0902	1.0971	1.0971	3.4010	2.7780	2.7780
C5	2.4592	3.6093	1.4495	2.4831		2.5430	3.3869	2.7702	2.7702	1.0931	1.0978	1.0978
H6	1.1101	2.0461	2.0515	3.3960	2.5430		3.5893	4.0306	4.0306	2.1298	3.3080	3.3080
H7	2.4969	2.3695	2.0734	1.0902	3.3869	3.5893		1.7872	1.7872	4.1590	3.7475	3.7475
H8	3.1714	3.5877	2.1044	1.0971	2.7702	4.0306	1.7872		1.7809	3.7497	3.1626	2.6141
H9	3.1714	3.5877	2.1044	1.0971	2.7702	4.0306	1.7872	1.7809		3.7497	2.6141	3.1626
H10	2.5367	3.7582	2.0870	3.4010	1.0931	2.1298	4.1590	3.7497	3.7497		1.7792	1.7792
H11	3.1835	4.2612	2.1073	2.7780	1.0978	3.3080	3.7475	3.1626	2.6141	1.7792		1.7792
H12	3.1835	4.2612	2.1073	2.7780	1.0978	3.3080	3.7475	2.6141	3.1626	1.7792	1.7792

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.668	C1	N3	C5	121.741
O2	C1	N3	125.868	O2	C1	H6	122.609
N3	C1	H6	111.523	N3	C4	H7	108.340
N3	C4	H8	110.403	N3	C4	H9	110.403
N3	C5	H10	109.534	N3	C5	H11	110.884
N3	C5	H12	110.884	C4	N3	C5	117.591
H7	C4	H8	109.586	H7	C4	H9	109.586
H8	C4	H9	108.512	H10	C5	H11	108.605
H10	C5	H12	108.605	H11	C5	H12	108.264

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.014
2	O	-0.682
3	N	0.329
4	C	-0.627
5	C	-0.570
6	H	0.387
7	H	0.252
8	H	0.163
9	H	0.163
10	H	0.213
11	H	0.179
12	H	0.179

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

	x	y	z	Total
	0.077	4.026	0.000	4.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.104	0.571	0.000
y	0.571	-37.395	0.000
z	0.000	0.000	-31.187

Traceless
	x	y	z
x	6.187	0.571	0.000
y	0.571	-7.750	0.000
z	0.000	0.000	1.563

Polar
3z²-r²	3.125
x²-y²	9.291
xy	0.571
xz	0.000
yz	0.000

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>	124.905
(<r²>)^1/2	11.176

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-248.460741
Energy at 298.15K	-248.469037
HF Energy	-248.460741
Nuclear repulsion energy	181.071502

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3049	2.23
2	A	3062	3016	17.44
3	A	3011	2965	21.61
4	A	2999	2953	53.25
5	A	2965	2919	69.43
6	A	2955	2909	56.02
7	A	2867	2823	102.70
8	A	1708	1682	448.56
9	A	1506	1483	15.62
10	A	1472	1449	10.15
11	A	1469	1447	13.50
12	A	1448	1426	2.91
13	A	1436	1414	7.87
14	A	1403	1382	5.01
15	A	1391	1370	4.23
16	A	1374	1353	81.58
17	A	1237	1218	31.75
18	A	1150	1133	2.54
19	A	1104	1087	0.10
20	A	1067	1051	106.06
21	A	1053	1037	7.27
22	A	977	962	0.37
23	A	849	836	1.08
24	A	643	633	6.81
25	A	389	383	1.65
26	A	331	326	13.75
27	A	308	303	10.69
28	A	230	227	0.89
29	A	164	162	0.02
30	A	111	109	0.21

Unscaled Zero Point Vibrational Energy (zpe) 21887.0 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 21552.1 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 B97D3/aug-cc-pVTZ

A	B	C
0.29683	0.13869	0.09804

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.870	-0.643	0.000
O2	-1.959	-0.089	-0.000
N3	0.345	-0.020	0.000
C4	0.435	1.431	0.000
C5	1.586	-0.769	-0.000
H6	-0.761	-1.748	0.000
H7	0.972	1.781	-0.890
H8	-0.576	1.838	0.000
H9	0.972	1.781	0.890
H10	2.185	-0.534	-0.890
H11	2.185	-0.534	0.889
H12	1.367	-1.840	-0.000

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2218	1.3651	2.4500	2.4589	1.1098	3.1716	2.4981	3.1717	3.1829	3.1829	2.5363
O2	1.2218		2.3046	2.8354	3.6093	2.0456	3.5885	2.3715	3.5887	4.2608	4.2609	3.7579
N3	1.3651	2.3046		1.4534	1.4499	2.0513	2.1044	2.0735	2.1044	2.1071	2.1071	2.0873
C4	2.4500	2.8354	1.4534		2.4830	3.3958	1.0971	1.0901	1.0971	2.7773	2.7772	3.4009
C5	2.4589	3.6093	1.4499	2.4830		2.5426	2.7701	3.3872	2.7701	1.0977	1.0976	1.0930
H6	1.1098	2.0456	2.0513	3.3958	2.5426		4.0306	3.5901	4.0305	3.3075	3.3074	2.1294
H7	3.1716	3.5885	2.1044	1.0971	2.7701	4.0306		1.7869	1.7806	2.6135	3.1619	3.7497
H8	2.4981	2.3715	2.0735	1.0901	3.3872	3.5901	1.7869		1.7869	3.7470	3.7469	4.1595
H9	3.1717	3.5887	2.1044	1.0971	2.7701	4.0305	1.7806	1.7869		3.1619	2.6133	3.7496
H10	3.1829	4.2608	2.1071	2.7773	1.0977	3.3075	2.6135	3.7470	3.1619		1.7791	1.7793
H11	3.1829	4.2609	2.1071	2.7772	1.0976	3.3074	3.1619	3.7469	2.6133	1.7791		1.7793
H12	2.5363	3.7579	2.0873	3.4009	1.0930	2.1294	3.7497	4.1595	3.7496	1.7793	1.7793

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.715	C1	N3	C5	121.709
O2	C1	N3	125.879	O2	C1	H6	122.578
N3	C1	H6	111.544	N3	C4	H7	110.420
N3	C4	H8	108.375	N3	C4	H9	110.420
N3	C5	H10	110.856	N3	C5	H11	110.852
N3	C5	H12	109.540	C4	N3	C5	117.576
H7	C4	H8	109.564	H7	C4	H9	108.486
H8	C4	H9	109.565	H10	C5	H11	108.274
H10	C5	H12	108.629	H11	C5	H12	108.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.014
2	O	-0.682
3	N	0.329
4	C	-0.630
5	C	-0.568
6	H	0.387
7	H	0.164
8	H	0.251
9	H	0.164
10	H	0.179
11	H	0.179
12	H	0.213

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

	x	y	z	Total
	4.018	-0.311	0.000	4.030
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.436	-0.026	-0.001
y	-0.026	-28.064	0.000
z	-0.001	0.000	-31.186

Traceless
	x	y	z
x	-7.811	-0.026	-0.001
y	-0.026	6.247	0.000
z	-0.001	0.000	1.564

Polar
3z²-r²	3.127
x²-y²	-9.372
xy	-0.026
xz	-0.001
yz	0.000

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

	x	y	z
x	9.903	0.106	0.000
y	0.106	8.416	-0.000
z	0.000	-0.000	6.065

<r²> (average value of r²) Å²

<r²>	124.908
(<r²>)^1/2	11.176

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 C3H7NO (dimethylformamide)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇NO (dimethylformamide)