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=FULL/STO-3G

	hartrees
Energy at 0K	-244.125272
Energy at 298.15K
HF Energy	-243.843157
Nuclear repulsion energy	176.656423

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=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3141	1.92
2	A'	3533	3140	0.27
3	A'	3335	2964	14.32
4	A'	3333	2962	17.89
5	A'	3304	2937	33.81
6	A'	1852	1646	153.53
7	A'	1738	1545	3.85
8	A'	1729	1537	8.48
9	A'	1632	1450	25.21
10	A'	1598	1420	16.53
11	A'	1530	1360	43.29
12	A'	1520	1351	21.05
13	A'	1407	1251	20.20
14	A'	1178	1047	2.14
15	A'	1156	1028	112.72
16	A'	918	816	5.62
17	A'	663	589	2.10
18	A'	386	343	0.49
19	A'	273	243	4.99
20	A"	3491	3104	4.81
21	A"	3484	3097	9.89
22	A"	1702	1513	3.46
23	A"	1697	1508	3.15
24	A"	1263	1122	9.13
25	A"	1226	1090	0.03
26	A"	963	856	0.97
27	A"	275	245	8.42
28	A"	186	166	0.20
29	A"	179	159	3.68
30	A"	159i	141i	9.04

Unscaled Zero Point Vibrational Energy (zpe) 24461.8 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 21744.1 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=FULL/STO-3G

A	B	C
0.28523	0.13123	0.09311

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

Geometric Data calculated at MP2=FULL/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	1.836	-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	2.284	-0.898
H12	0.396	2.284	0.898

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2581	1.4282	2.5136	2.5458	1.1225	2.5232	3.2557	3.2557	2.6067	3.2830	3.2830
O2	1.2581		2.3772	2.8787	3.7166	2.1181	2.3627	3.6416	3.6416	3.8646	4.3797	4.3797
N3	1.4282	2.3772		1.4815	1.4798	2.0974	2.0982	2.1541	2.1541	2.1170	2.1513	2.1513
C4	2.5136	2.8787	1.4815		2.5425	3.4581	1.1068	1.1105	1.1105	3.4627	2.8525	2.8525
C5	2.5458	3.7166	1.4798	2.5425		2.6089	3.4479	2.8569	2.8569	1.1061	1.1112	1.1112
H6	1.1225	2.1181	2.0974	3.4581	2.6089		3.6235	4.1181	4.1181	2.1836	3.3844	3.3844
H7	2.5232	2.3627	2.0982	1.1068	3.4479	3.6235		1.8050	1.8050	4.2146	3.8287	3.8287
H8	3.2557	3.6416	2.1541	1.1105	2.8569	4.1181	1.8050		1.7984	3.8422	3.2600	2.7199
H9	3.2557	3.6416	2.1541	1.1105	2.8569	4.1181	1.8050	1.7984		3.8422	2.7199	3.2600
H10	2.6067	3.8646	2.1170	3.4627	1.1061	2.1836	4.2146	3.8422	3.8422		1.7991	1.7991
H11	3.2830	4.3797	2.1513	2.8525	1.1112	3.3844	3.8287	3.2600	2.7199	1.7991		1.7960
H12	3.2830	4.3797	2.1513	2.8525	1.1112	3.3844	3.8287	2.7199	3.2600	1.7991	1.7960

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.497	C1	N3	C5	122.190
O2	C1	N3	124.364	O2	C1	H6	125.585
N3	C1	H6	110.052	N3	C4	H7	107.430
N3	C4	H8	111.615	N3	C4	H9	111.615
N3	C5	H10	109.046	N3	C5	H11	111.469
N3	C5	H12	111.469	C4	N3	C5	118.313
H7	C4	H8	108.993	H7	C4	H9	108.993
H8	C4	H9	108.140	H10	C5	H11	108.465
H10	C5	H12	108.465	H11	C5	H12	107.835

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-244.127586
Energy at 298.15K	-244.135628
HF Energy	-243.843869
Nuclear repulsion energy	176.734744

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=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3550	3155	0.40
2	A	3544	3150	0.99
3	A	3504	3115	3.88
4	A	3499	3110	8.37
5	A	3340	2969	9.37
6	A	3335	2965	13.39
7	A	3310	2943	32.14
8	A	1810	1609	93.82
9	A	1730	1538	2.14
10	A	1723	1532	2.36
11	A	1705	1515	9.30
12	A	1700	1511	5.55
13	A	1627	1446	15.18
14	A	1602	1424	7.68
15	A	1510	1342	5.81
16	A	1453	1292	35.57
17	A	1361	1210	15.33
18	A	1252	1113	15.96
19	A	1206	1072	5.78
20	A	1158	1029	1.58
21	A	1127	1002	90.78
22	A	971	863	0.82
23	A	893	794	19.22
24	A	649	577	1.54
25	A	401	356	0.38
26	A	315	280	18.42
27	A	285	253	5.15
28	A	226	201	1.63
29	A	197	175	2.25
30	A	130	116	1.49

Unscaled Zero Point Vibrational Energy (zpe) 24555.7 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 21827.5 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=FULL/STO-3G

A	B	C
0.28163	0.13383	0.09627

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.877	-0.683	-0.057
O2	-1.973	-0.090	0.113
N3	0.389	-0.014	-0.345
C4	0.407	1.439	0.033
C5	1.608	-0.752	0.121
H6	-0.751	-1.797	-0.106
H7	1.222	1.952	-0.512
H8	-0.563	1.885	-0.255
H9	0.558	1.598	1.122
H10	2.502	-0.335	-0.382
H11	1.764	-0.683	1.220
H12	1.513	-1.819	-0.155

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2576	1.4607	2.4816	2.4925	1.1225	3.3997	2.5949	2.9413	3.4124	2.9342	2.6489
O2	1.2576		2.4071	2.8297	3.6417	2.1111	3.8432	2.4547	3.2048	4.5088	3.9429	3.9011
N3	1.4607	2.4071		1.5009	1.4997	2.1300	2.1416	2.1259	2.1861	2.1376	2.1888	2.1358
C4	2.4816	2.8297	1.5009		2.5002	3.4396	1.1067	1.1057	1.1116	2.7757	2.7849	3.4459
C5	2.4925	3.6417	1.4997	2.5002		2.5899	2.8041	3.4366	2.7620	1.1071	1.1123	1.1059
H6	1.1225	2.1111	2.1300	3.4396	2.5899		4.2561	3.6902	3.8402	3.5770	3.0541	2.2651
H7	3.3997	3.8432	2.1416	1.1067	2.8041	4.2561		1.8047	1.7996	2.6235	3.1997	3.7994
H8	2.5949	2.4547	2.1259	1.1057	3.4366	3.6902	1.8047		1.7989	3.7862	3.7669	4.2479
H9	2.9413	3.2048	2.1861	1.1116	2.7620	3.8402	1.7996	1.7989		3.1264	2.5824	3.7709
H10	3.4124	4.5088	2.1376	2.7757	1.1071	3.5770	2.6235	3.7862	3.1264		1.7969	1.7978
H11	2.9342	3.9429	2.1888	2.7849	1.1123	3.0541	3.1997	3.7669	2.5824	1.7969		1.8007
H12	2.6489	3.9011	2.1358	3.4459	1.1059	2.2651	3.7994	4.2479	3.7709	1.7978	1.8007

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	113.838	C1	N3	C5	114.680
O2	C1	N3	124.462	O2	C1	H6	124.900
N3	C1	H6	110.401	N3	C4	H7	109.502
N3	C4	H8	108.338	N3	C4	H9	112.757
N3	C5	H10	109.241	N3	C5	H11	113.017
N3	C5	H12	109.171	C4	N3	C5	112.864
H7	C4	H8	109.318	H7	C4	H9	108.431
H8	C4	H9	108.446	H10	C5	H11	108.119
H10	C5	H12	108.663	H11	C5	H12	108.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: MP2=FULL/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=FULL/STO-3G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇NO (dimethylformamide)