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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-248.454364
Energy at 298.15K	-248.462646
HF Energy	-248.454364
Nuclear repulsion energy	181.139030

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3094	3053	2.24
2	A'	3056	3016	18.31
3	A'	2959	2921	68.51
4	A'	2948	2910	58.29
5	A'	2859	2822	102.23
6	A'	1716	1693	450.17
7	A'	1508	1488	16.39
8	A'	1473	1454	11.10
9	A'	1437	1419	7.86
10	A'	1408	1389	5.22
11	A'	1394	1376	3.59
12	A'	1376	1358	80.20
13	A'	1241	1225	31.06
14	A'	1069	1055	109.47
15	A'	1057	1043	5.27
16	A'	852	840	1.18
17	A'	644	636	6.70
18	A'	388	383	1.63
19	A'	311	307	10.77
20	A"	3006	2967	24.48
21	A"	2993	2954	50.63
22	A"	1470	1451	14.07
23	A"	1449	1430	3.14
24	A"	1152	1137	2.55
25	A"	1105	1091	0.08
26	A"	978	965	0.21
27	A"	329	325	13.95
28	A"	228	225	0.94
29	A"	164	162	0.05
30	A"	108	106	0.18

Unscaled Zero Point Vibrational Energy (zpe) 21884.3 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 21599.8 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 B97D3/6-311+G(3df,2p)

A	B	C
0.29694	0.13885	0.09813

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.693	-0.831	0.000
O2	0.203	-1.948	0.000
N3	0.000	0.346	0.000
C4	-1.453	0.350	0.000
C5	0.675	1.628	0.000
H6	1.790	-0.658	0.000
H7	-1.800	-0.684	0.000
H8	-1.835	0.865	0.890
H9	-1.835	0.865	-0.890
H10	1.757	1.472	0.000
H11	0.406	2.212	-0.890
H12	0.406	2.212	0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2199	1.3651	2.4491	2.4588	1.1107	2.4964	3.1710	3.1710	2.5369	3.1834	3.1834
O2	1.2199		2.3027	2.8324	3.6071	2.0453	2.3680	3.5857	3.5857	3.7567	4.2594	4.2594
N3	1.3651	2.3027		1.4533	1.4492	2.0518	2.0733	2.1045	2.1045	2.0872	2.1074	2.1074
C4	2.4491	2.8324	1.4533		2.4827	3.3959	1.0902	1.0971	1.0971	3.4009	2.7782	2.7782
C5	2.4588	3.6071	1.4492	2.4827		2.5430	3.3866	2.7705	2.7705	1.0932	1.0978	1.0978
H6	1.1107	2.0453	2.0518	3.3959	2.5430		3.5894	4.0309	4.0309	2.1300	3.3080	3.3080
H7	2.4964	2.3680	2.0733	1.0902	3.3866	3.5894		1.7868	1.7868	4.1591	3.7478	3.7478
H8	3.1710	3.5857	2.1045	1.0971	2.7705	4.0309	1.7868		1.7808	3.7502	3.1633	2.6151
H9	3.1710	3.5857	2.1045	1.0971	2.7705	4.0309	1.7868	1.7808		3.7502	2.6151	3.1633
H10	2.5369	3.7567	2.0872	3.4009	1.0932	2.1300	4.1591	3.7502	3.7502		1.7789	1.7789
H11	3.1834	4.2594	2.1074	2.7782	1.0978	3.3080	3.7478	3.1633	2.6151	1.7789		1.7791
H12	3.1834	4.2594	2.1074	2.7782	1.0978	3.3080	3.7478	2.6151	3.1633	1.7789	1.7791

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	121.002	C1	N3	C5	121.869
O2	C1	N3	126.198	O2	C1	H6	122.413
N3	C1	H6	111.388	N3	C4	H7	108.189
N3	C4	H8	110.615	N3	C4	H9	110.615
N3	C5	H10	109.466	N3	C5	H11	111.118
N3	C5	H12	111.118	C4	N3	C5	117.129
H7	C4	H8	109.308	H7	C4	H9	109.308
H8	C4	H9	108.783	H10	C5	H11	108.485
H10	C5	H12	108.485	H11	C5	H12	108.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.615
2	O	-0.662
3	N	-0.604
4	C	-0.073
5	C	-0.071
6	H	0.080
7	H	0.153
8	H	0.112
9	H	0.112
10	H	0.111
11	H	0.113
12	H	0.113

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

	x	y	z	Total
	0.085	4.044	0.000	4.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.056	0.562	0.000
y	0.562	-37.389	0.000
z	0.000	0.000	-31.207

Traceless
	x	y	z
x	6.242	0.562	0.000
y	0.562	-7.758	0.000
z	0.000	0.000	1.516

Polar
3z²-r²	3.031
x²-y²	9.333
xy	0.562
xz	0.000
yz	0.000

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

	x	y	z
x	8.267	-0.191	0.000
y	-0.191	9.712	0.000
z	0.000	0.000	5.908

<r²> (average value of r²) Å²

<r²>	124.822
(<r²>)^1/2	11.172

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-248.454366
Energy at 298.15K	-248.462643
HF Energy	-248.454366
Nuclear repulsion energy	181.140379

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3053	2.25
2	A	3058	3019	18.12
3	A	3007	2967	22.33
4	A	2995	2956	52.73
5	A	2960	2922	69.32
6	A	2950	2911	57.31
7	A	2861	2824	102.29
8	A	1715	1693	450.14
9	A	1507	1488	16.37
10	A	1473	1454	10.71
11	A	1470	1451	14.20
12	A	1449	1430	3.03
13	A	1438	1420	7.94
14	A	1405	1387	5.29
15	A	1394	1376	3.83
16	A	1376	1358	80.49
17	A	1240	1224	31.22
18	A	1152	1137	2.51
19	A	1105	1091	0.09
20	A	1069	1055	106.86
21	A	1055	1041	7.24
22	A	978	966	0.21
23	A	851	840	1.14
24	A	644	636	6.73
25	A	390	384	1.67
26	A	331	326	14.02
27	A	308	304	10.81
28	A	229	226	0.93
29	A	162	160	0.03
30	A	106	105	0.18

Unscaled Zero Point Vibrational Energy (zpe) 21885.2 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 21600.7 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 B97D3/6-311+G(3df,2p)

A	B	C
0.29691	0.13885	0.09812

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.869	-0.643	0.000
O2	-1.957	-0.090	-0.000
N3	0.345	-0.020	0.000
C4	0.434	1.430	0.000
C5	1.586	-0.769	-0.000
H6	-0.760	-1.748	0.000
H7	0.970	1.782	-0.890
H8	-0.578	1.837	0.000
H9	0.971	1.782	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		1.2200	1.3649	2.4491	2.4585	1.1104	3.1713	2.4973	3.1713	3.1828	3.1829	2.5366
O2	1.2200		2.3027	2.8331	3.6071	2.0449	3.5865	2.3696	3.5866	4.2590	4.2592	3.7564
N3	1.3649	2.3027		1.4529	1.4495	2.0516	2.1045	2.0734	2.1045	2.1073	2.1072	2.0874
C4	2.4491	2.8331	1.4529		2.4826	3.3956	1.0971	1.0902	1.0971	2.7776	2.7775	3.4007
C5	2.4585	3.6071	1.4495	2.4826		2.5425	2.7705	3.3869	2.7705	1.0977	1.0977	1.0931
H6	1.1104	2.0449	2.0516	3.3956	2.5425		4.0309	3.5899	4.0309	3.3075	3.3074	2.1295
H7	3.1713	3.5865	2.1045	1.0971	2.7705	4.0309		1.7866	1.7805	2.6146	3.1627	3.7503
H8	2.4973	2.3696	2.0734	1.0902	3.3869	3.5899	1.7866		1.7866	3.7474	3.7473	4.1594
H9	3.1713	3.5866	2.1045	1.0971	2.7705	4.0309	1.7805	1.7866		3.1629	2.6145	3.7502
H10	3.1828	4.2590	2.1073	2.7776	1.0977	3.3075	2.6146	3.7474	3.1629		1.7790	1.7790
H11	3.1829	4.2592	2.1072	2.7775	1.0977	3.3074	3.1627	3.7473	2.6145	1.7790		1.7790
H12	2.5366	3.7564	2.0874	3.4007	1.0931	2.1295	3.7503	4.1594	3.7502	1.7790	1.7790

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.248	C1	N3	C5	120.790
O2	C1	N3	124.590	O2	C1	H6	124.659
N3	C1	H6	110.734	N3	C4	H7	109.934
N3	C4	H8	107.343	N3	C4	H9	110.290
N3	C5	H10	109.826	N3	C5	H11	110.792
N3	C5	H12	108.920	C4	N3	C5	118.286
H7	C4	H8	110.134	H7	C4	H9	109.190
H8	C4	H9	109.934	H10	C5	H11	108.997
H10	C5	H12	109.080	H11	C5	H12	109.201

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.615
2	O	-0.662
3	N	-0.604
4	C	-0.073
5	C	-0.071
6	H	0.080
7	H	0.112
8	H	0.153
9	H	0.112
10	H	0.113
11	H	0.113
12	H	0.111

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

	x	y	z	Total
	4.035	-0.319	0.000	4.048
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.428	-0.018	-0.001
y	-0.018	-28.018	0.000
z	-0.001	0.000	-31.207

Traceless
	x	y	z
x	-7.816	-0.018	-0.001
y	-0.018	6.299	0.000
z	-0.001	0.000	1.516

Polar
3z²-r²	3.033
x²-y²	-9.410
xy	-0.018
xz	-0.001
yz	0.000

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

	x	y	z
x	9.729	0.107	0.000
y	0.107	8.248	-0.000
z	0.000	-0.000	5.908

<r²> (average value of r²) Å²

<r²>	124.824
(<r²>)^1/2	11.172

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇NO (dimethylformamide)