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 CCD/6-31+G**

	hartrees
Energy at 0K	-247.820156
Energy at 298.15K
HF Energy	-247.007191
Nuclear repulsion energy	181.400030

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 CCD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3061	0.98
2	A'	3212	3027	18.88
3	A'	3101	2922	56.95
4	A'	3095	2917	55.17
5	A'	3078	2900	70.49
6	A'	1812	1707	592.59
7	A'	1592	1500	27.90
8	A'	1560	1470	10.64
9	A'	1522	1434	8.44
10	A'	1496	1410	72.14
11	A'	1487	1401	7.84
12	A'	1470	1385	73.05
13	A'	1332	1255	38.09
14	A'	1136	1070	119.96
15	A'	1116	1052	4.53
16	A'	898	847	3.04
17	A'	672	633	7.70
18	A'	400	377	1.54
19	A'	325	307	11.80
20	A"	3166	2983	9.49
21	A"	3160	2978	55.34
22	A"	1544	1455	14.62
23	A"	1525	1437	3.89
24	A"	1206	1136	7.11
25	A"	1158	1091	0.04
26	A"	1047	986	0.04
27	A"	322	304	21.17
28	A"	218	205	2.57
29	A"	138	130	0.66
30	A"	20i	19i	0.03

Unscaled Zero Point Vibrational Energy (zpe) 23007.1 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 21679.6 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 CCD/6-31+G**

A	B	C
0.29764	0.13926	0.09839

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.696	-0.823	0.000
O2	0.207	-1.945	0.000
N3	0.000	0.345	0.000
C4	-1.453	0.342	0.000
C5	0.670	1.631	0.000
H6	1.784	-0.664	0.000
H7	-1.796	-0.689	0.000
H8	-1.831	0.853	0.888
H9	-1.831	0.853	-0.888
H10	1.748	1.481	0.000
H11	0.397	2.207	-0.887
H12	0.397	2.207	0.887

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2239	1.3592	2.4444	2.4541	1.0993	2.4953	3.1600	3.1600	2.5330	3.1715	3.1715
O2	1.2239		2.2989	2.8257	3.6058	2.0312	2.3643	3.5739	3.5739	3.7568	4.2501	4.2501
N3	1.3592	2.2989		1.4532	1.4505	2.0493	2.0717	2.0979	2.0979	2.0851	2.1008	2.1008
C4	2.4444	2.8257	1.4532		2.4840	3.3896	1.0856	1.0922	1.0922	3.3981	2.7729	2.7729
C5	2.4541	3.6058	1.4505	2.4840		2.5513	3.3852	2.7659	2.7659	1.0885	1.0924	1.0924
H6	1.0993	2.0312	2.0493	3.3896	2.5513		3.5796	4.0200	4.0200	2.1458	3.3101	3.3101
H7	2.4953	2.3643	2.0717	1.0856	3.3852	3.5796		1.7794	1.7794	4.1553	3.7388	3.7388
H8	3.1600	3.5739	2.0979	1.0922	2.7659	4.0200	1.7794		1.7756	3.7411	3.1540	2.6073
H9	3.1600	3.5739	2.0979	1.0922	2.7659	4.0200	1.7794	1.7756		3.7411	2.6073	3.1540
H10	2.5330	3.7568	2.0851	3.3981	1.0885	2.1458	4.1553	3.7411	3.7411		1.7721	1.7721
H11	3.1715	4.2501	2.1008	2.7729	1.0924	3.3101	3.7388	3.1540	2.6073	1.7721		1.7738
H12	3.1715	4.2501	2.1008	2.7729	1.0924	3.3101	3.7388	2.6073	3.1540	1.7721	1.7738

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.683	C1	N3	C5	121.692
O2	C1	N3	125.656	O2	C1	H6	121.842
N3	C1	H6	112.502	N3	C4	H7	108.512
N3	C4	H8	110.205	N3	C4	H9	110.205
N3	C5	H10	109.597	N3	C5	H11	110.627
N3	C5	H12	110.627	C4	N3	C5	117.625
H7	C4	H8	109.581	H7	C4	H9	109.581
H8	C4	H9	108.747	H10	C5	H11	108.687
H10	C5	H12	108.687	H11	C5	H12	108.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

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

	hartrees
Energy at 0K	-247.820157
Energy at 298.15K	-247.828334
HF Energy	-247.007160
Nuclear repulsion energy	181.408527

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 CCD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3249	3061	1.06
2	A	3212	3027	18.90
3	A	3167	2984	11.67
4	A	3160	2978	52.69
5	A	3101	2922	56.69
6	A	3095	2916	55.31
7	A	3077	2900	70.41
8	A	1811	1707	590.28
9	A	1591	1499	27.87
10	A	1560	1470	10.57
11	A	1545	1455	14.68
12	A	1525	1437	3.91
13	A	1522	1434	8.42
14	A	1496	1410	70.31
15	A	1487	1401	7.96
16	A	1469	1385	74.27
17	A	1332	1255	37.80
18	A	1206	1136	7.88
19	A	1158	1091	0.17
20	A	1136	1070	119.00
21	A	1116	1052	4.54
22	A	1047	987	0.24
23	A	898	847	3.20
24	A	672	633	7.67
25	A	400	377	1.59
26	A	326	307	12.58
27	A	322	304	20.46
28	A	218	206	2.60
29	A	139	131	0.73
30	A	25	23	0.10

Unscaled Zero Point Vibrational Energy (zpe) 23031.2 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 21702.3 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 CCD/6-31+G**

A	B	C
0.29764	0.13932	0.09844

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.861	-0.647	-0.007
O2	-1.953	-0.094	0.012
N3	0.344	-0.020	-0.031
C4	0.424	1.431	0.002
C5	1.590	-0.763	0.012
H6	-0.766	-1.743	-0.013
H7	1.036	1.788	-0.828
H8	-0.580	1.834	-0.084
H9	0.872	1.768	0.940
H10	2.216	-0.507	-0.846
H11	2.144	-0.539	0.926
H12	1.379	-1.830	-0.017

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2239	1.3593	2.4436	2.4537	1.0993	3.1948	2.4981	3.1203	3.1927	3.1484	2.5335
O2	1.2239		2.2989	2.8242	3.6051	2.0313	3.6309	2.3686	3.5089	4.2762	4.2209	3.7573
N3	1.3593	2.2989		1.4533	1.4506	2.0495	2.0937	2.0721	2.1021	2.0987	2.1031	2.0852
C4	2.4436	2.8242	1.4533		2.4838	3.3892	1.0916	1.0856	1.0928	2.7723	2.7731	3.3980
C5	2.4537	3.6051	1.4506	2.4838		2.5515	2.7418	3.3850	2.7896	1.0920	1.0928	1.0885
H6	1.0993	2.0313	2.0495	3.3892	2.5515		4.0469	3.5817	3.9898	3.3335	3.2861	2.1470
H7	3.1948	3.6309	2.0937	1.0916	2.7418	4.0469		1.7799	1.7758	2.5808	3.1176	3.7240
H8	2.4981	2.3686	2.0721	1.0856	3.3850	3.5817	1.7799		1.7785	3.7254	3.7509	4.1554
H9	3.1203	3.5089	2.1021	1.0928	2.7896	3.9898	1.7758	1.7785		3.1893	2.6342	3.7579
H10	3.1927	4.2762	2.0987	2.7723	1.0920	3.3335	2.5808	3.7254	3.1893		1.7738	1.7713
H11	3.1484	4.2209	2.1031	2.7731	1.0928	3.2861	3.1176	3.7509	2.6342	1.7738		1.7728
H12	2.5335	3.7573	2.0852	3.3980	1.0885	2.1470	3.7240	4.1554	3.7579	1.7713	1.7728

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.601	C1	N3	C5	121.640
O2	C1	N3	125.645	O2	C1	H6	121.841
N3	C1	H6	112.513	N3	C4	H7	109.894
N3	C4	H8	108.533	N3	C4	H9	110.505
N3	C5	H10	110.475	N3	C5	H11	110.783
N3	C5	H12	109.594	C4	N3	C5	117.599
H7	C4	H8	109.670	H7	C4	H9	108.766
H8	C4	H9	109.462	H10	C5	H11	108.567
H10	C5	H12	108.646	H11	C5	H12	108.724

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₃H₇NO (dimethylformamide)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇NO (dimethylformamide)