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 MP2/STO-3G

	hartrees
Energy at 0K	-244.123603
Energy at 298.15K
HF Energy	-243.843111
Nuclear repulsion energy	176.636678

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3533	3080	1.92
2	A'	3532	3079	0.27
3	A'	3334	2907	14.31
4	A'	3332	2905	17.88
5	A'	3303	2880	33.80
6	A'	1852	1615	153.46
7	A'	1738	1515	3.86
8	A'	1729	1507	8.48
9	A'	1631	1422	25.25
10	A'	1597	1393	16.49
11	A'	1530	1334	43.01
12	A'	1520	1325	21.36
13	A'	1407	1226	20.24
14	A'	1178	1027	2.13
15	A'	1156	1008	112.81
16	A'	918	800	5.62
17	A'	662	578	2.10
18	A'	386	336	0.49
19	A'	273	238	4.99
20	A"	3491	3044	4.82
21	A"	3484	3037	9.91
22	A"	1702	1484	3.46
23	A"	1697	1479	3.14
24	A"	1262	1101	9.14
25	A"	1226	1069	0.03
26	A"	963	840	0.97
27	A"	275	240	8.41
28	A"	186	162	0.20
29	A"	179	156	3.67
30	A"	160i	139i	9.07

Unscaled Zero Point Vibrational Energy (zpe) 24457.2 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 21324.2 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 MP2/STO-3G

A	B	C
0.28515	0.13120	0.09309

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

Geometric Data calculated at MP2/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.734	-0.855	0.000
O2	0.208	-1.998	0.000
N3	0.000	0.370	0.000
C4	-1.481	0.333	0.000
C5	0.669	1.690	0.000
H6	1.837	-0.643	0.000
H7	-1.786	-0.731	0.000
H8	-1.903	0.830	0.899
H9	-1.903	0.830	-0.899
H10	1.765	1.539	0.000
H11	0.396	2.285	-0.898
H12	0.396	2.285	0.898

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2582	1.4284	2.5140	2.5462	1.1225	2.5235	3.2561	3.2561	2.6070	3.2833	3.2833
O2	1.2582		2.3774	2.8791	3.7170	2.1182	2.3630	3.6419	3.6419	3.8649	4.3801	4.3801
N3	1.4284	2.3774		1.4817	1.4800	2.0976	2.0984	2.1543	2.1543	2.1172	2.1515	2.1515
C4	2.5140	2.8791	1.4817		2.5429	3.4585	1.1069	1.1105	1.1105	3.4632	2.8528	2.8528
C5	2.5462	3.7170	1.4800	2.5429		2.6092	3.4484	2.8572	2.8572	1.1062	1.1112	1.1112
H6	1.1225	2.1182	2.0976	3.4585	2.6092		3.6239	4.1185	4.1185	2.1838	3.3847	3.3847
H7	2.5235	2.3630	2.0984	1.1069	3.4484	3.6239		1.8052	1.8052	4.2150	3.8291	3.8291
H8	3.2561	3.6419	2.1543	1.1105	2.8572	4.1185	1.8052		1.7985	3.8426	3.2604	2.7202
H9	3.2561	3.6419	2.1543	1.1105	2.8572	4.1185	1.8052	1.7985		3.8426	2.7202	3.2604
H10	2.6070	3.8649	2.1172	3.4632	1.1062	2.1838	4.2150	3.8426	3.8426		1.7993	1.7993
H11	3.2833	4.3801	2.1515	2.8528	1.1112	3.3847	3.8291	3.2604	2.7202	1.7993		1.7962
H12	3.2833	4.3801	2.1515	2.8528	1.1112	3.3847	3.8291	2.7202	3.2604	1.7993	1.7962

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.498	C1	N3	C5	122.189
O2	C1	N3	124.362	O2	C1	H6	125.588
N3	C1	H6	110.050	N3	C4	H7	107.427
N3	C4	H8	111.610	N3	C4	H9	111.610
N3	C5	H10	109.043	N3	C5	H11	111.465
N3	C5	H12	111.465	C4	N3	C5	118.313
H7	C4	H8	108.997	H7	C4	H9	108.997
H8	C4	H9	108.144	H10	C5	H11	108.469
H10	C5	H12	108.469	H11	C5	H12	107.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-244.125942
Energy at 298.15K	-244.133983
HF Energy	-243.843806
Nuclear repulsion energy	176.714900

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3549	3094	0.40
2	A	3543	3089	0.99
3	A	3504	3055	3.90
4	A	3499	3050	8.37
5	A	3339	2911	9.33
6	A	3335	2907	13.35
7	A	3310	2886	32.12
8	A	1809	1577	93.57
9	A	1730	1508	2.15
10	A	1723	1502	2.34
11	A	1705	1486	9.25
12	A	1700	1482	5.56
13	A	1626	1418	15.20
14	A	1602	1397	7.69
15	A	1510	1316	5.82
16	A	1453	1267	35.41
17	A	1360	1186	15.32
18	A	1252	1092	15.94
19	A	1206	1052	5.79
20	A	1158	1009	1.59
21	A	1127	983	90.71
22	A	971	847	0.82
23	A	893	778	19.30
24	A	649	566	1.54
25	A	400	349	0.38
26	A	315	275	18.45
27	A	284	248	5.13
28	A	226	197	1.63
29	A	197	172	2.24
30	A	130	114	1.49

Unscaled Zero Point Vibrational Energy (zpe) 24551.2 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 21406.2 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 MP2/STO-3G

A	B	C
0.28155	0.13381	0.09627

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

Geometric Data calculated at MP2/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.878	-0.683	-0.057
O2	-1.973	-0.090	0.114
N3	0.389	-0.014	-0.346
C4	0.407	1.439	0.033
C5	1.608	-0.753	0.121
H6	-0.751	-1.797	-0.107
H7	1.223	1.952	-0.511
H8	-0.563	1.885	-0.256
H9	0.557	1.597	1.123
H10	2.502	-0.335	-0.380
H11	1.763	-0.683	1.220
H12	1.514	-1.819	-0.154

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2577	1.4611	2.4818	2.4927	1.1225	3.4003	2.5954	2.9404	3.4129	2.9337	2.6491
O2	1.2577		2.4076	2.8298	3.6418	2.1112	3.8438	2.4553	3.2035	4.5093	3.9420	3.9014
N3	1.4611	2.4076		1.5012	1.5001	2.1304	2.1419	2.1261	2.1863	2.1380	2.1892	2.1360
C4	2.4818	2.8298	1.5012		2.5003	3.4399	1.1068	1.1058	1.1117	2.7760	2.7845	3.4460
C5	2.4927	3.6418	1.5001	2.5003		2.5903	2.8040	3.4368	2.7617	1.1072	1.1124	1.1060
H6	1.1225	2.1112	2.1304	3.4399	2.5903		4.2567	3.6907	3.8395	3.5777	3.0540	2.2655
H7	3.4003	3.8438	2.1419	1.1068	2.8040	4.2567		1.8049	1.7998	2.6236	3.1991	3.7995
H8	2.5954	2.4553	2.1261	1.1058	3.4368	3.6907	1.8049		1.7991	3.7866	3.7667	4.2482
H9	2.9404	3.2035	2.1863	1.1117	2.7617	3.8395	1.7998	1.7991		3.1265	2.5814	3.7704
H10	3.4129	4.5093	2.1380	2.7760	1.1072	3.5777	2.6236	3.7866	3.1265		1.7971	1.7980
H11	2.9337	3.9420	2.1892	2.7845	1.1124	3.0540	3.1991	3.7667	2.5814	1.7971		1.8008
H12	2.6491	3.9014	2.1360	3.4460	1.1060	2.2655	3.7995	4.2482	3.7704	1.7980	1.8008

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	113.808	C1	N3	C5	114.646
O2	C1	N3	124.463	O2	C1	H6	124.897
N3	C1	H6	110.403	N3	C4	H7	109.495
N3	C4	H8	108.332	N3	C4	H9	112.749
N3	C5	H10	109.241	N3	C5	H11	113.017
N3	C5	H12	109.160	C4	N3	C5	112.828
H7	C4	H8	109.321	H7	C4	H9	108.440
H8	C4	H9	108.455	H10	C5	H11	108.125
H10	C5	H12	108.664	H11	C5	H12	108.544

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇NO (dimethylformamide)