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 B97D3/6-31+G**

	hartrees
Energy at 0K	-248.381399
Energy at 298.15K	-248.389651
HF Energy	-248.381399
Nuclear repulsion energy	180.387188

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3062	2.10
2	A'	3076	3023	20.63
3	A'	2973	2922	73.60
4	A'	2962	2911	65.04
5	A'	2896	2846	106.97
6	A'	1719	1689	468.52
7	A'	1511	1485	17.10
8	A'	1476	1450	13.93
9	A'	1439	1415	8.52
10	A'	1409	1384	6.39
11	A'	1397	1373	8.93
12	A'	1382	1358	76.40
13	A'	1244	1223	30.93
14	A'	1073	1054	109.99
15	A'	1059	1041	4.56
16	A'	853	838	0.98
17	A'	642	631	6.99
18	A'	388	382	1.76
19	A'	310	304	11.08
20	A"	3028	2976	24.76
21	A"	3016	2965	55.28
22	A"	1475	1449	17.68
23	A"	1453	1428	3.69
24	A"	1150	1131	2.65
25	A"	1104	1085	0.07
26	A"	968	951	0.40
27	A"	326	321	15.81
28	A"	232	228	1.25
29	A"	163	160	0.08
30	A"	102	100	0.10

Unscaled Zero Point Vibrational Energy (zpe) 21969.4 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 21591.5 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 B97D3/6-31+G**

A	B	C
0.29539	0.13753	0.09733

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.700	-0.830	0.000
O2	0.207	-1.958	0.000
N3	0.000	0.348	0.000
C4	-1.458	0.346	0.000
C5	0.671	1.638	0.000
H6	1.798	-0.658	0.000
H7	-1.799	-0.694	0.000
H8	-1.841	0.861	0.894
H9	-1.841	0.861	-0.894
H10	1.757	1.487	0.000
H11	0.398	2.222	-0.893
H12	0.398	2.222	0.893

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2303	1.3707	2.4570	2.4690	1.1121	2.5018	3.1804	3.1804	2.5479	3.1946	3.1946
O2	1.2303		2.3152	2.8417	3.6259	2.0548	2.3702	3.5966	3.5966	3.7781	4.2781	4.2781
N3	1.3707	2.3152		1.4576	1.4541	2.0608	2.0786	2.1100	2.1100	2.0943	2.1133	2.1133
C4	2.4570	2.8417	1.4576		2.4903	3.4072	1.0939	1.1008	1.1008	3.4118	2.7855	2.7855
C5	2.4690	3.6259	1.4541	2.4903		2.5584	3.3966	2.7777	2.7777	1.0969	1.1014	1.1014
H6	1.1121	2.0548	2.0608	3.4072	2.5584		3.5970	4.0438	4.0438	2.1461	3.3248	3.3248
H7	2.5018	2.3702	2.0786	1.0939	3.3966	3.5970		1.7937	1.7937	4.1716	3.7578	3.7578
H8	3.1804	3.5966	2.1100	1.1008	2.7777	4.0438	1.7937		1.7884	3.7607	3.1718	2.6201
H9	3.1804	3.5966	2.1100	1.1008	2.7777	4.0438	1.7937	1.7884		3.7607	2.6201	3.1718
H10	2.5479	3.7781	2.0943	3.4118	1.0969	2.1461	4.1716	3.7607	3.7607		1.7851	1.7851
H11	3.1946	4.2781	2.1133	2.7855	1.1014	3.3248	3.7578	3.1718	2.6201	1.7851		1.7866
H12	3.1946	4.2781	2.1133	2.7855	1.1014	3.3248	3.7578	2.6201	3.1718	1.7851	1.7866

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.960	C1	N3	C5	121.968
O2	C1	N3	126.212	O2	C1	H6	122.308
N3	C1	H6	111.480	N3	C4	H7	108.212
N3	C4	H8	110.578	N3	C4	H9	110.578
N3	C5	H10	109.536	N3	C5	H11	111.100
N3	C5	H12	111.100	C4	N3	C5	117.072
H7	C4	H8	109.303	H7	C4	H9	109.303
H8	C4	H9	108.844	H10	C5	H11	108.451
H10	C5	H12	108.451	H11	C5	H12	108.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.206
2	O	-0.474
3	N	-0.063
4	C	-0.361
5	C	-0.373
6	H	0.095
7	H	0.199
8	H	0.152
9	H	0.152
10	H	0.151
11	H	0.158
12	H	0.158

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

	x	y	z	Total
	0.096	4.213	0.000	4.214
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.910	0.647	0.000
y	0.647	-37.623	0.000
z	0.000	0.000	-31.443

Traceless
	x	y	z
x	6.623	0.647	0.000
y	0.647	-7.947	0.000
z	0.000	0.000	1.324

Polar
3z²-r²	2.647
x²-y²	9.713
xy	0.647
xz	0.000
yz	0.000

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

	x	y	z
x	7.639	-0.260	0.000
y	-0.260	9.376	0.000
z	0.000	0.000	5.456

<r²> (average value of r²) Å²

<r²>	125.714
(<r²>)^1/2	11.212

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-248.381397
Energy at 298.15K	-248.389646
HF Energy	-248.381397
Nuclear repulsion energy	180.386181

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3115	3061	2.09
2	A	3079	3026	20.49
3	A	3029	2977	22.87
4	A	3019	2967	57.04
5	A	2974	2923	73.86
6	A	2964	2913	64.42
7	A	2898	2848	106.99
8	A	1718	1689	468.70
9	A	1511	1485	17.02
10	A	1476	1450	13.74
11	A	1475	1450	17.87
12	A	1453	1428	3.52
13	A	1441	1416	8.61
14	A	1408	1383	6.41
15	A	1397	1373	9.39
16	A	1382	1358	75.95
17	A	1243	1222	31.14
18	A	1151	1131	2.59
19	A	1104	1085	0.08
20	A	1073	1055	108.18
21	A	1058	1039	5.56
22	A	969	952	0.41
23	A	852	838	0.95
24	A	642	631	7.05
25	A	390	383	1.76
26	A	328	322	15.90
27	A	309	304	11.05
28	A	233	229	1.23
29	A	160	158	0.05
30	A	99	98	0.10

Unscaled Zero Point Vibrational Energy (zpe) 21973.6 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 21595.6 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 B97D3/6-31+G**

A	B	C
0.29534	0.13753	0.09732

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.870	-0.649	0.000
O2	-1.967	-0.090	-0.000
N3	0.347	-0.020	0.000
C4	0.432	1.435	0.000
C5	1.595	-0.768	-0.000
H6	-0.764	-1.756	0.000
H7	0.969	1.787	-0.894
H8	-0.584	1.838	0.000
H9	0.969	1.787	0.894
H10	2.194	-0.529	-0.893
H11	2.194	-0.529	0.893
H12	1.380	-1.843	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2305	1.3703	2.4572	2.4686	1.1118	3.1805	2.5031	3.1806	3.1938	3.1939	2.5474
O2	1.2305		2.3152	2.8427	3.6259	2.0542	3.5975	2.3724	3.5977	4.2777	4.2778	3.7777
N3	1.3703	2.3152		1.4575	1.4545	2.0606	2.1100	2.0788	2.1100	2.1131	2.1131	2.0946
C4	2.4572	2.8427	1.4575		2.4903	3.4071	1.1007	1.0939	1.1007	2.7849	2.7848	3.4117
C5	2.4686	3.6259	1.4545	2.4903		2.5579	2.7776	3.3969	2.7777	1.1012	1.1012	1.0968
H6	1.1118	2.0542	2.0606	3.4071	2.5579		4.0438	3.5979	4.0437	3.3242	3.3243	2.1456
H7	3.1805	3.5975	2.1100	1.1007	2.7776	4.0438		1.7933	1.7881	2.6195	3.1710	3.7606
H8	2.5031	2.3724	2.0788	1.0939	3.3969	3.5979	1.7933		1.7933	3.7574	3.7573	4.1721
H9	3.1806	3.5977	2.1100	1.1007	2.7777	4.0437	1.7881	1.7933		3.1712	2.6194	3.7606
H10	3.1938	4.2777	2.1131	2.7849	1.1012	3.3242	2.6195	3.7574	3.1712		1.7865	1.7851
H11	3.1939	4.2778	2.1131	2.7848	1.1012	3.3243	3.1710	3.7573	2.6194	1.7865		1.7851
H12	2.5474	3.7777	2.0946	3.4117	1.0968	2.1456	3.7606	4.1721	3.7606	1.7851	1.7851

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.319	C1	N3	C5	120.852
O2	C1	N3	124.635	O2	C1	H6	124.469
N3	C1	H6	110.879	N3	C4	H7	109.812
N3	C4	H8	107.442	N3	C4	H9	110.207
N3	C5	H10	109.741	N3	C5	H11	110.742
N3	C5	H12	108.970	C4	N3	C5	118.189
H7	C4	H8	110.154	H7	C4	H9	109.247
H8	C4	H9	109.962	H10	C5	H11	109.075
H10	C5	H12	109.075	H11	C5	H12	109.212

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.206
2	O	-0.474
3	N	-0.063
4	C	-0.361
5	C	-0.373
6	H	0.095
7	H	0.152
8	H	0.199
9	H	0.152
10	H	0.158
11	H	0.158
12	H	0.151

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

	x	y	z	Total
	4.206	-0.345	0.000	4.220
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.673	-0.067	-0.001
y	-0.067	-27.861	0.000
z	-0.001	0.000	-31.442

Traceless
	x	y	z
x	-8.022	-0.067	-0.001
y	-0.067	6.696	0.000
z	-0.001	0.000	1.325

Polar
3z²-r²	2.651
x²-y²	-9.812
xy	-0.067
xz	-0.001
yz	0.000

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

	x	y	z
x	9.400	0.155	0.000
y	0.155	7.613	-0.000
z	0.000	-0.000	5.455

<r²> (average value of r²) Å²

<r²>	125.720
(<r²>)^1/2	11.213

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇NO (dimethylformamide)