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/cc-pVDZ

	hartrees
Energy at 0K	-248.449927
Energy at 298.15K	-248.458231
HF Energy	-248.449927
Nuclear repulsion energy	181.643329

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3039	0.67
2	A'	3158	3009	17.39
3	A'	3052	2908	54.67
4	A'	3040	2896	60.74
5	A'	3003	2861	83.94
6	A'	1809	1723	551.82
7	A'	1557	1483	43.89
8	A'	1517	1445	14.30
9	A'	1491	1420	6.02
10	A'	1466	1396	37.84
11	A'	1444	1376	23.23
12	A'	1440	1372	49.68
13	A'	1316	1253	32.76
14	A'	1118	1065	100.64
15	A'	1095	1043	13.65
16	A'	895	853	1.97
17	A'	670	638	7.61
18	A'	404	385	1.85
19	A'	319	304	12.28
20	A"	3116	2969	21.21
21	A"	3102	2955	43.28
22	A"	1508	1437	22.55
23	A"	1486	1416	4.37
24	A"	1184	1128	2.96
25	A"	1136	1082	0.05
26	A"	1016	968	0.01
27	A"	326	311	20.82
28	A"	227	216	1.24
29	A"	141	135	0.16
30	A"	90	85	0.13

Unscaled Zero Point Vibrational Energy (zpe) 22657.7 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 21583.8 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 wB97X-D/cc-pVDZ

A	B	C
0.29899	0.13977	0.09881

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.700	-0.824	0.000
O2	0.217	-1.941	0.000
N3	0.000	0.343	0.000
C4	-1.452	0.339	0.000
C5	0.657	1.630	0.000
H6	1.794	-0.653	0.000
H7	-1.788	-0.697	0.000
H8	-1.839	0.844	0.892
H9	-1.839	0.844	-0.892
H10	1.740	1.490	0.000
H11	0.383	2.211	-0.889
H12	0.383	2.211	0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2170	1.3606	2.4454	2.4543	1.1073	2.4909	3.1660	3.1660	2.5369	3.1779	3.1779
O2	1.2170		2.2945	2.8254	3.5982	2.0355	2.3596	3.5750	3.5750	3.7538	4.2491	4.2491
N3	1.3606	2.2945		1.4517	1.4450	2.0522	2.0688	2.1047	2.1047	2.0841	2.1035	2.1035
C4	2.4454	2.8254	1.4517		2.4727	3.3940	1.0895	1.0958	1.0958	3.3932	2.7676	2.7676
C5	2.4543	3.5982	1.4450	2.4727		2.5512	3.3758	2.7651	2.7651	1.0923	1.0969	1.0969
H6	1.1073	2.0355	2.0522	3.3940	2.5512		3.5822	4.0298	4.0298	2.1443	3.3146	3.3146
H7	2.4909	2.3596	2.0688	1.0895	3.3758	3.5822		1.7815	1.7815	4.1513	3.7363	3.7363
H8	3.1660	3.5750	2.1047	1.0958	2.7651	4.0298	1.7815		1.7837	3.7453	3.1590	2.6088
H9	3.1660	3.5750	2.1047	1.0958	2.7651	4.0298	1.7815	1.7837		3.7453	2.6088	3.1590
H10	2.5369	3.7538	2.0841	3.3932	1.0923	2.1443	4.1513	3.7453	3.7453		1.7759	1.7759
H11	3.1779	4.2491	2.1035	2.7676	1.0969	3.3146	3.7363	3.1590	2.6088	1.7759		1.7789
H12	3.1779	4.2491	2.1035	2.7676	1.0969	3.3146	3.7363	2.6088	3.1590	1.7759	1.7789

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.776	C1	N3	C5	122.010
O2	C1	N3	125.697	O2	C1	H6	122.189
N3	C1	H6	112.114	N3	C4	H7	108.152
N3	C4	H8	110.639	N3	C4	H9	110.639
N3	C5	H10	109.664	N3	C5	H11	110.951
N3	C5	H12	110.951	C4	N3	C5	117.214
H7	C4	H8	109.215	H7	C4	H9	109.215
H8	C4	H9	108.952	H10	C5	H11	108.418
H10	C5	H12	108.418	H11	C5	H12	108.361

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.260
2	O	-0.517
3	N	-0.116
4	C	-0.354
5	C	-0.377
6	H	0.106
7	H	0.208
8	H	0.156
9	H	0.156
10	H	0.155
11	H	0.162
12	H	0.162

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

	x	y	z	Total
	0.225	4.308	0.000	4.313
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.437	0.639	0.000
y	0.639	-37.639	0.000
z	0.000	0.000	-31.245

Traceless
	x	y	z
x	7.005	0.639	0.000
y	0.639	-8.298	0.000
z	0.000	0.000	1.293

Polar
3z²-r²	2.586
x²-y²	10.202
xy	0.639
xz	0.000
yz	0.000

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

	x	y	z
x	7.088	-0.244	0.000
y	-0.244	8.750	0.000
z	0.000	0.000	5.251

<r²> (average value of r²) Å²

<r²>	124.085
(<r²>)^1/2	11.139

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-248.449931
Energy at 298.15K	-248.458185
HF Energy	-248.449931
Nuclear repulsion energy	181.633143

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3045	0.73
2	A	3158	3008	17.35
3	A	3113	2966	16.87
4	A	3102	2955	47.43
5	A	3050	2906	56.07
6	A	3040	2896	58.74
7	A	3002	2860	84.18
8	A	1809	1723	554.61
9	A	1557	1483	46.10
10	A	1515	1444	15.30
11	A	1507	1435	23.50
12	A	1492	1421	7.50
13	A	1486	1416	3.56
14	A	1466	1396	40.24
15	A	1451	1382	13.24
16	A	1438	1370	50.57
17	A	1315	1253	31.69
18	A	1183	1127	2.90
19	A	1135	1081	0.08
20	A	1120	1067	106.92
21	A	1100	1048	7.90
22	A	1016	968	0.01
23	A	898	855	2.20
24	A	671	639	7.57
25	A	407	387	1.69
26	A	328	313	12.17
27	A	326	311	20.82
28	A	229	218	1.22
29	A	123	117	0.12
30	A	70	66	0.19

Unscaled Zero Point Vibrational Energy (zpe) 22650.6 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 21576.9 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/cc-pVDZ

A	B	C
0.29904	0.13971	0.09879

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.844	-0.672	-0.017
O2	-1.924	-0.120	0.033
N3	0.351	-0.015	-0.100
C4	0.369	1.435	0.010
C5	1.603	-0.730	0.034
H6	-0.703	-1.765	-0.023
H7	0.917	1.865	-0.835
H8	-0.668	1.776	-0.004
H9	0.849	1.739	0.948
H10	2.287	-0.427	-0.766
H11	2.069	-0.520	1.005
H12	1.414	-1.805	-0.048

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2136	1.3660	2.4315	2.4485	1.1020	3.1947	2.4548	3.1000	3.2285	3.0904	2.5258
O2	1.2136		2.2806	2.7702	3.5793	2.0489	3.5723	2.2746	3.4612	4.2965	4.1284	3.7391
N3	1.3660	2.2806		1.4544	1.4488	2.0447	2.0962	2.0630	2.1031	2.0886	2.1041	2.0822
C4	2.4315	2.7702	1.4544		2.4930	3.3754	1.0950	1.0918	1.0967	2.7840	2.7753	3.4048
C5	2.4485	3.5793	1.4488	2.4930		2.5289	2.8215	3.3832	2.7395	1.0947	1.0971	1.0940
H6	1.1020	2.0489	2.0447	3.3754	2.5289		4.0574	3.5418	3.9537	3.3592	3.2081	2.1175
H7	3.1947	3.5723	2.0962	1.0950	2.8215	4.0574		1.7918	1.7887	2.6713	3.2246	3.7857
H8	2.4548	2.2746	2.0630	1.0918	3.3832	3.5418	1.7918		1.7915	3.7642	3.7125	4.1425
H9	3.1000	3.4612	2.1031	1.0967	2.7395	3.9537	1.7887	1.7915		3.1146	2.5683	3.7244
H10	3.2285	4.2965	2.0886	2.7840	1.0947	3.3592	2.6713	3.7642	3.1146		1.7863	1.7818
H11	3.0904	4.1284	2.1041	2.7753	1.0971	3.2081	3.2246	3.7125	2.5683	1.7863		1.7857
H12	2.5258	3.7391	2.0822	3.4048	1.0940	2.1175	3.7857	4.1425	3.7244	1.7818	1.7857

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.074	C1	N3	C5	120.858
O2	C1	N3	124.169	O2	C1	H6	124.384
N3	C1	H6	111.434	N3	C4	H7	109.820
N3	C4	H8	107.383	N3	C4	H9	110.271
N3	C5	H10	109.617	N3	C5	H11	110.716
N3	C5	H12	109.148	C4	N3	C5	118.343
H7	C4	H8	110.048	H7	C4	H9	109.404
H8	C4	H9	109.893	H10	C5	H11	109.169
H10	C5	H12	108.995	H11	C5	H12	109.170

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.260
2	O	-0.517
3	N	-0.116
4	C	-0.354
5	C	-0.377
6	H	0.106
7	H	0.156
8	H	0.208
9	H	0.156
10	H	0.162
11	H	0.162
12	H	0.155

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

	x	y	z	Total
	4.293	-0.487	-0.000	4.320
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.688	-0.012	0.001
y	-0.012	-27.392	-0.000
z	0.001	-0.000	-31.246

Traceless
	x	y	z
x	-8.370	-0.012	0.001
y	-0.012	7.075	-0.000
z	0.001	-0.000	1.294

Polar
3z²-r²	2.589
x²-y²	-10.297
xy	-0.012
xz	0.001
yz	-0.000

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

	x	y	z
x	8.773	0.140	-0.000
y	0.140	7.065	0.000
z	-0.000	0.000	5.251

<r²> (average value of r²) Å²

<r²>	124.110
(<r²>)^1/2	11.140

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇NO (dimethylformamide)