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 wB97X-D/TZVP

	hartrees
Energy at 0K	-248.519340
Energy at 298.15K	-248.527667
HF Energy	-248.519340
Nuclear repulsion energy	182.161938

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3035	0.76
2	A'	3147	3005	16.91
3	A'	3046	2909	50.57
4	A'	3033	2897	52.55
5	A'	2974	2840	89.11
6	A'	1805	1724	517.47
7	A'	1553	1483	37.45
8	A'	1515	1447	13.53
9	A'	1488	1421	5.80
10	A'	1461	1396	24.06
11	A'	1441	1376	11.30
12	A'	1436	1371	81.10
13	A'	1310	1251	33.21
14	A'	1113	1063	103.62
15	A'	1093	1044	15.53
16	A'	893	853	2.23
17	A'	673	643	7.62
18	A'	404	386	1.80
19	A'	320	305	12.22
20	A"	3104	2965	23.26
21	A"	3089	2950	42.11
22	A"	1506	1439	20.72
23	A"	1484	1417	4.12
24	A"	1186	1132	2.58
25	A"	1138	1086	0.07
26	A"	1020	974	0.02
27	A"	328	313	20.00
28	A"	228	218	1.10
29	A"	143	137	0.11
30	A"	97	93	0.07

Unscaled Zero Point Vibrational Energy (zpe) 22602.3 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 21585.2 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 wB97X-D/TZVP

A	B	C
0.30006	0.14063	0.09934

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.695	-0.823	0.000
O2	0.216	-1.933	0.000
N3	0.000	0.341	0.000
C4	-1.449	0.340	0.000
C5	0.658	1.624	0.000
H6	1.788	-0.652	0.000
H7	-1.785	-0.693	0.000
H8	-1.836	0.844	0.890
H9	-1.836	0.844	-0.890
H10	1.739	1.480	0.000
H11	0.387	2.204	-0.887
H12	0.387	2.204	0.887

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2095	1.3561	2.4394	2.4474	1.1055	2.4836	3.1586	3.1586	2.5278	3.1698	3.1698
O2	1.2095		2.2847	2.8176	3.5848	2.0281	2.3535	3.5655	3.5655	3.7372	4.2352	4.2352
N3	1.3561	2.2847		1.4488	1.4420	2.0448	2.0630	2.1009	2.1009	2.0781	2.0997	2.0997
C4	2.4394	2.8176	1.4488		2.4676	3.3850	1.0868	1.0932	1.0932	3.3849	2.7629	2.7629
C5	2.4474	3.5848	1.4420	2.4676		2.5405	3.3676	2.7605	2.7605	1.0897	1.0944	1.0944
H6	1.1055	2.0281	2.0448	3.3850	2.5405		3.5726	4.0194	4.0194	2.1319	3.3024	3.3024
H7	2.4836	2.3535	2.0630	1.0868	3.3676	3.5726		1.7771	1.7771	4.1396	3.7286	3.7286
H8	3.1586	3.5655	2.1009	1.0932	2.7605	4.0194	1.7771		1.7794	3.7376	3.1542	2.6060
H9	3.1586	3.5655	2.1009	1.0932	2.7605	4.0194	1.7771	1.7794		3.7376	2.6060	3.1542
H10	2.5278	3.7372	2.0781	3.3849	1.0897	2.1319	4.1396	3.7376	3.7376		1.7717	1.7717
H11	3.1698	4.2352	2.0997	2.7629	1.0944	3.3024	3.7286	3.1542	2.6060	1.7717		1.7748
H12	3.1698	4.2352	2.0997	2.7629	1.0944	3.3024	3.7286	2.6060	3.1542	1.7717	1.7748

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.807	C1	N3	C5	121.980
O2	C1	N3	125.780	O2	C1	H6	122.282
N3	C1	H6	111.938	N3	C4	H7	108.051
N3	C4	H8	110.696	N3	C4	H9	110.696
N3	C5	H10	109.548	N3	C5	H11	111.009
N3	C5	H12	111.009	C4	N3	C5	117.213
H7	C4	H8	109.207	H7	C4	H9	109.207
H8	C4	H9	108.953	H10	C5	H11	108.419
H10	C5	H12	108.419	H11	C5	H12	108.357

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.239
2	O	-0.393
3	N	-0.194
4	C	-0.272
5	C	-0.241
6	H	0.045
7	H	0.174
8	H	0.126
9	H	0.126
10	H	0.122
11	H	0.133
12	H	0.133

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

	x	y	z	Total
	0.217	4.146	0.000	4.152
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.497	0.601	0.000
y	0.601	-37.345	0.000
z	0.000	0.000	-31.056

Traceless
	x	y	z
x	6.704	0.601	0.000
y	0.601	-8.069	0.000
z	0.000	0.000	1.365

Polar
3z²-r²	2.730
x²-y²	9.849
xy	0.601
xz	0.000
yz	0.000

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

	x	y	z
x	7.096	-0.243	0.000
y	-0.243	8.582	0.000
z	0.000	0.000	5.280

<r²> (average value of r²) Å²

<r²>	123.465
(<r²>)^1/2	11.111

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-248.519346
Energy at 298.15K	-248.527639
HF Energy	-248.519346
Nuclear repulsion energy	182.154894

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3040	0.80
2	A	3146	3004	16.91
3	A	3101	2962	19.42
4	A	3090	2951	45.84
5	A	3045	2908	51.78
6	A	3034	2897	50.91
7	A	2973	2840	89.16
8	A	1805	1724	519.13
9	A	1554	1484	39.53
10	A	1514	1446	15.45
11	A	1505	1437	21.56
12	A	1489	1422	7.36
13	A	1484	1417	3.43
14	A	1462	1396	25.86
15	A	1451	1386	11.94
16	A	1434	1369	71.28
17	A	1309	1251	32.16
18	A	1185	1131	2.52
19	A	1136	1085	0.10
20	A	1115	1065	114.85
21	A	1100	1051	5.29
22	A	1020	974	0.02
23	A	896	856	2.62
24	A	673	643	7.55
25	A	407	389	1.54
26	A	335	320	11.95
27	A	327	312	20.00
28	A	230	219	1.10
29	A	125	120	0.10
30	A	82	78	0.10

Unscaled Zero Point Vibrational Energy (zpe) 22604.8 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 21587.6 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 wB97X-D/TZVP

A	B	C
0.30011	0.14058	0.09932

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.844	-0.670	-0.016
O2	-1.918	-0.120	0.032
N3	0.350	-0.014	-0.100
C4	0.369	1.434	0.010
C5	1.600	-0.731	0.034
H6	-0.702	-1.762	-0.022
H7	0.915	1.865	-0.833
H8	-0.667	1.774	-0.003
H9	0.848	1.739	0.946
H10	2.284	-0.431	-0.764
H11	2.066	-0.522	1.003
H12	1.408	-1.802	-0.048

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2074	1.3646	2.4288	2.4456	1.1013	3.1916	2.4500	3.0969	3.2253	3.0872	2.5208
O2	1.2074		2.2744	2.7656	3.5709	2.0435	3.5661	2.2707	3.4559	4.2885	4.1206	3.7279
N3	1.3646	2.2744		1.4528	1.4472	2.0413	2.0949	2.0589	2.1014	2.0871	2.1025	2.0783
C4	2.4288	2.7656	1.4528		2.4906	3.3710	1.0931	1.0898	1.0948	2.7830	2.7739	3.3997
C5	2.4456	3.5709	1.4472	2.4906		2.5235	2.8211	3.3780	2.7381	1.0929	1.0953	1.0920
H6	1.1013	2.0435	2.0413	3.3710	2.5235		4.0530	3.5358	3.9491	3.3528	3.2018	2.1105
H7	3.1916	3.5661	2.0949	1.0931	2.8211	4.0530		1.7881	1.7853	2.6739	3.2244	3.7827
H8	2.4500	2.2707	2.0589	1.0898	3.3780	3.5358	1.7881		1.7878	3.7609	3.7084	4.1343
H9	3.0969	3.4559	2.1014	1.0948	2.7381	3.9491	1.7853	1.7878		3.1137	2.5692	3.7205
H10	3.2253	4.2885	2.0871	2.7830	1.0929	3.3528	2.6739	3.7609	3.1137		1.7826	1.7784
H11	3.0872	4.1206	2.1025	2.7739	1.0953	3.2018	3.2244	3.7084	2.5692	1.7826		1.7821
H12	2.5208	3.7279	2.0783	3.3997	1.0920	2.1105	3.7827	4.1343	3.7205	1.7784	1.7821

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.066	C1	N3	C5	120.830
O2	C1	N3	124.211	O2	C1	H6	124.473
N3	C1	H6	111.303	N3	C4	H7	109.938
N3	C4	H8	107.288	N3	C4	H9	110.364
N3	C5	H10	109.722	N3	C5	H11	110.811
N3	C5	H12	109.063	C4	N3	C5	118.368
H7	C4	H8	110.005	H7	C4	H9	109.373
H8	C4	H9	109.851	H10	C5	H11	109.112
H10	C5	H12	108.972	H11	C5	H12	109.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.239
2	O	-0.392
3	N	-0.194
4	C	-0.272
5	C	-0.241
6	H	0.045
7	H	0.126
8	H	0.174
9	H	0.126
10	H	0.133
11	H	0.133
12	H	0.123

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

	x	y	z	Total
	4.131	-0.467	-0.000	4.157
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.390	-0.003	0.000
y	-0.003	-27.456	-0.000
z	0.000	-0.000	-31.057

Traceless
	x	y	z
x	-8.133	-0.003	0.000
y	-0.003	6.767	-0.000
z	0.000	-0.000	1.366

Polar
3z²-r²	2.732
x²-y²	-9.934
xy	-0.003
xz	0.000
yz	-0.000

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

	x	y	z
x	8.606	0.150	-0.000
y	0.150	7.071	0.000
z	-0.000	0.000	5.280

<r²> (average value of r²) Å²

<r²>	123.485
(<r²>)^1/2	11.112

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇NO (dimethylformamide)