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 MP2/Def2TZVPP

	hartrees
Energy at 0K	-248.041694
Energy at 298.15K	-248.050044
HF Energy	-247.091254
Nuclear repulsion energy	182.034472

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 MP2/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3203	3048	0.20
2	A'	3178	3024	11.40
3	A'	3066	2918	45.57
4	A'	3059	2911	49.37
5	A'	3011	2865	77.42
6	A'	1762	1677	457.03
7	A'	1560	1485	22.06
8	A'	1523	1449	12.22
9	A'	1476	1404	7.48
10	A'	1450	1380	58.05
11	A'	1445	1375	25.82
12	A'	1430	1361	26.94
13	A'	1310	1247	30.92
14	A'	1113	1059	109.90
15	A'	1093	1040	2.88
16	A'	889	846	2.07
17	A'	663	631	6.06
18	A'	387	369	1.47
19	A'	317	301	10.93
20	A"	3137	2985	11.52
21	A"	3125	2974	37.07
22	A"	1518	1444	15.05
23	A"	1495	1423	4.05
24	A"	1191	1133	3.32
25	A"	1143	1088	0.13
26	A"	1025	975	0.26
27	A"	339	322	14.95
28	A"	231	219	1.82
29	A"	164	156	0.31
30	A"	100	96	0.03

Unscaled Zero Point Vibrational Energy (zpe) 22701.7 cm^-1
Scaled (by 0.9515) 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 MP2/Def2TZVPP

A	B	C
0.30041	0.14023	0.09916

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.694	-0.824	0.000
O2	0.210	-1.940	0.000
N3	0.000	0.344	0.000
C4	-1.447	0.345	0.000
C5	0.662	1.623	0.000
H6	1.782	-0.645	0.000
H7	-1.779	-0.687	0.000
H8	-1.830	0.850	0.887
H9	-1.830	0.850	-0.887
H10	1.738	1.470	0.000
H11	0.392	2.203	-0.885
H12	0.392	2.203	0.885

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2169	1.3586	2.4395	2.4471	1.1027	2.4772	3.1556	3.1556	2.5201	3.1674	3.1674
O2	1.2169		2.2944	2.8236	3.5920	2.0368	2.3518	3.5688	3.5688	3.7369	4.2403	4.2403
N3	1.3586	2.2944		1.4472	1.4400	2.0381	2.0566	2.0955	2.0955	2.0706	2.0952	2.0952
C4	2.4395	2.8236	1.4472		2.4659	3.3776	1.0844	1.0901	1.0901	3.3778	2.7596	2.7596
C5	2.4471	3.5920	1.4400	2.4659		2.5295	3.3609	2.7555	2.7555	1.0869	1.0915	1.0915
H6	1.1027	2.0368	2.0381	3.3776	2.5295		3.5617	4.0083	4.0083	2.1153	3.2897	3.2897
H7	2.4772	2.3518	2.0566	1.0844	3.3609	3.5617		1.7754	1.7754	4.1260	3.7213	3.7213
H8	3.1556	3.5688	2.0955	1.0901	2.7555	4.0083	1.7754		1.7747	3.7282	3.1475	2.6012
H9	3.1556	3.5688	2.0955	1.0901	2.7555	4.0083	1.7754	1.7747		3.7282	2.6012	3.1475
H10	2.5201	3.7369	2.0706	3.3778	1.0869	2.1153	4.1260	3.7282	3.7282		1.7693	1.7693
H11	3.1674	4.2403	2.0952	2.7596	1.0915	3.2897	3.7213	3.1475	2.6012	1.7693		1.7695
H12	3.1674	4.2403	2.0952	2.7596	1.0915	3.2897	3.7213	2.6012	3.1475	1.7693	1.7695

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.760	C1	N3	C5	121.922
O2	C1	N3	125.871	O2	C1	H6	122.748
N3	C1	H6	111.380	N3	C4	H7	107.799
N3	C4	H8	110.565	N3	C4	H9	110.565
N3	C5	H10	109.264	N3	C5	H11	110.976
N3	C5	H12	110.976	C4	N3	C5	117.318
H7	C4	H8	109.460	H7	C4	H9	109.460
H8	C4	H9	108.971	H10	C5	H11	108.623
H10	C5	H12	108.623	H11	C5	H12	108.316

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-248.041694
Energy at 298.15K	-248.050041
HF Energy	-247.091262
Nuclear repulsion energy	182.038875

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 MP2/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3048	0.20
2	A	3178	3024	11.38
3	A	3137	2985	11.68
4	A	3126	2974	36.87
5	A	3067	2918	45.43
6	A	3059	2911	49.47
7	A	3012	2866	77.34
8	A	1762	1677	457.48
9	A	1560	1485	22.07
10	A	1523	1449	12.20
11	A	1518	1444	15.04
12	A	1495	1423	4.05
13	A	1476	1404	7.38
14	A	1450	1380	59.75
15	A	1445	1375	24.31
16	A	1430	1361	26.57
17	A	1310	1247	30.89
18	A	1191	1133	3.32
19	A	1143	1088	0.14
20	A	1113	1059	109.59
21	A	1093	1040	2.86
22	A	1025	975	0.26
23	A	889	846	2.04
24	A	663	631	6.09
25	A	387	369	1.48
26	A	338	322	14.95
27	A	317	301	10.94
28	A	230	219	1.82
29	A	164	156	0.31
30	A	100	95	0.03

Unscaled Zero Point Vibrational Energy (zpe) 22701.9 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 21600.9 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 MP2/Def2TZVPP

A	B	C
0.30038	0.14025	0.09916

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.842	-0.672	-0.016
O2	-1.928	-0.122	0.032
N3	0.355	-0.013	-0.102
C4	0.367	1.434	0.010
C5	1.605	-0.728	0.034
H6	-0.689	-1.760	-0.024
H7	0.911	1.867	-0.830
H8	-0.669	1.763	-0.004
H9	0.842	1.737	0.945
H10	2.286	-0.431	-0.763
H11	2.069	-0.517	1.000
H12	1.408	-1.796	-0.044

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2179	1.3688	2.4290	2.4484	1.0984	3.1908	2.4415	3.0930	3.2256	3.0874	2.5153
O2	1.2179		2.2887	2.7725	3.5842	2.0545	3.5713	2.2665	3.4584	4.2995	4.1311	3.7329
N3	1.3688	2.2887		1.4521	1.4466	2.0359	2.0915	2.0528	2.0971	2.0841	2.0991	2.0715
C4	2.4290	2.7725	1.4521		2.4918	3.3643	1.0899	1.0874	1.0916	2.7856	2.7717	3.3945
C5	2.4484	3.5842	1.4466	2.4918		2.5160	2.8214	3.3735	2.7367	1.0900	1.0922	1.0891
H6	1.0984	2.0545	2.0359	3.3643	2.5160		4.0448	3.5231	3.9387	3.3416	3.1940	2.0971
H7	3.1908	3.5713	2.0915	1.0899	2.8214	4.0448		1.7860	1.7806	2.6783	3.2199	3.7790
H8	2.4415	2.2665	2.0528	1.0874	3.3735	3.5231	1.7860		1.7850	3.7583	3.7019	4.1213
H9	3.0930	3.4584	2.0971	1.0916	2.7367	3.9387	1.7806	1.7850		3.1148	2.5667	3.7127
H10	3.2256	4.2995	2.0841	2.7856	1.0900	3.3416	2.6783	3.7583	3.1148		1.7783	1.7759
H11	3.0874	4.1311	2.0991	2.7717	1.0922	3.1940	3.2199	3.7019	2.5667	1.7783		1.7791
H12	2.5153	3.7329	2.0715	3.3945	1.0891	2.0971	3.7790	4.1213	3.7127	1.7759	1.7791

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	118.849	C1	N3	C5	120.807
O2	C1	N3	124.342	O2	C1	H6	124.899
N3	C1	H6	110.740	N3	C4	H7	109.907
N3	C4	H8	106.997	N3	C4	H9	110.262
N3	C5	H10	109.692	N3	C5	H11	110.765
N3	C5	H12	108.739	C4	N3	C5	118.550
H7	C4	H8	110.223	H7	C4	H9	109.417
H8	C4	H9	110.008	H10	C5	H11	109.152
H10	C5	H12	109.172	H11	C5	H12	109.296

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: MP2/Def2TZVPP

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: MP2/Def2TZVPP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇NO (dimethylformamide)