CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A
1	3	no	CS methyls geared	¹A^'

Conformer 1 (CS)

Jump to S1C2 S1C3

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-247.837256
Energy at 298.15K	-247.845465
HF Energy	-247.007658
Nuclear repulsion energy	181.766475

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3044	0.74
2	A'	3232	3011	17.87
3	A'	3122	2908	54.65
4	A'	3116	2902	53.51
5	A'	3098	2886	70.82
6	A'	1830	1705	606.07
7	A'	1599	1490	31.53
8	A'	1566	1459	11.09
9	A'	1528	1424	7.63
10	A'	1505	1402	65.93
11	A'	1493	1390	6.06
12	A'	1477	1376	77.28
13	A'	1340	1248	37.53
14	A'	1142	1064	118.14
15	A'	1121	1044	4.50
16	A'	904	842	3.22
17	A'	677	630	8.03
18	A'	400	373	1.59
19	A'	327	304	12.14
20	A"	3187	2969	7.53
21	A"	3180	2963	55.53
22	A"	1550	1444	15.41
23	A"	1530	1426	4.26
24	A"	1211	1128	6.75
25	A"	1163	1083	0.04
26	A"	1055	983	0.03
27	A"	326	304	21.23
28	A"	220	205	2.49
29	A"	142	132	0.58
30	A"	30	28	0.01

Unscaled Zero Point Vibrational Energy (zpe) 23167.1 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 21582.4 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 MP3=FULL/6-31+G**

A	B	C
0.29866	0.13988	0.09879

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.695	-0.825	0.000
O2	0.212	-1.944	0.000
N3	0.000	0.343	0.000
C4	-1.453	0.348	0.000
C5	0.666	1.626	0.000
H6	1.783	-0.659	0.000
H7	-1.793	-0.680	0.000
H8	-1.834	0.855	0.887
H9	-1.834	0.855	-0.887
H10	1.741	1.475	0.000
H11	0.396	2.204	-0.885
H12	0.396	2.204	0.885

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2183	1.3597	2.4477	2.4518	1.0999	2.4926	3.1631	3.1631	2.5271	3.1705	3.1705
O2	1.2183		2.2967	2.8325	3.5987	2.0291	2.3700	3.5781	3.5781	3.7453	4.2454	4.2454
N3	1.3597	2.2967		1.4529	1.4456	2.0450	2.0646	2.1002	2.1002	2.0770	2.0985	2.0985
C4	2.4477	2.8325	1.4529		2.4745	3.3885	1.0829	1.0902	1.0902	3.3874	2.7652	2.7652
C5	2.4518	3.5987	1.4456	2.4745		2.5436	3.3714	2.7622	2.7622	1.0862	1.0909	1.0909
H6	1.0999	2.0291	2.0450	3.3885	2.5436		3.5757	4.0194	4.0194	2.1345	3.3024	3.3024
H7	2.4926	2.3700	2.0646	1.0829	3.3714	3.5757		1.7732	1.7732	4.1398	3.7275	3.7275
H8	3.1631	3.5781	2.1002	1.0902	2.7622	4.0194	1.7732		1.7738	3.7354	3.1513	2.6061
H9	3.1631	3.5781	2.1002	1.0902	2.7622	4.0194	1.7732	1.7738		3.7354	2.6061	3.1513
H10	2.5271	3.7453	2.0770	3.3874	1.0862	2.1345	4.1398	3.7354	3.7354		1.7681	1.7681
H11	3.1705	4.2454	2.0985	2.7652	1.0909	3.3024	3.7275	3.1513	2.6061	1.7681		1.7697
H12	3.1705	4.2454	2.0985	2.7652	1.0909	3.3024	3.7275	2.6061	3.1513	1.7681	1.7697

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.940	C1	N3	C5	121.822
O2	C1	N3	125.875	O2	C1	H6	122.067
N3	C1	H6	112.057	N3	C4	H7	108.125
N3	C4	H8	110.541	N3	C4	H9	110.541
N3	C5	H10	109.421	N3	C5	H11	110.874
N3	C5	H12	110.874	C4	N3	C5	117.238
H7	C4	H8	109.365	H7	C4	H9	109.365
H8	C4	H9	108.885	H10	C5	H11	108.603
H10	C5	H12	108.603	H11	C5	H12	108.403

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1 S1C3

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-247.837256
Energy at 298.15K	-247.845462
HF Energy	-247.007656
Nuclear repulsion energy	181.764987

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3044	0.73
2	A	3232	3011	17.84
3	A	3187	2969	7.89
4	A	3181	2963	55.10
5	A	3122	2908	54.62
6	A	3116	2903	53.40
7	A	3097	2885	70.82
8	A	1830	1704	606.69
9	A	1599	1490	31.57
10	A	1566	1459	11.05
11	A	1550	1444	15.41
12	A	1530	1426	4.27
13	A	1528	1424	7.58
14	A	1505	1402	66.27
15	A	1492	1390	6.08
16	A	1477	1376	76.73
17	A	1339	1248	37.52
18	A	1211	1128	6.75
19	A	1163	1083	0.04
20	A	1142	1064	117.64
21	A	1121	1044	4.55
22	A	1055	983	0.03
23	A	904	842	3.19
24	A	677	630	8.08
25	A	400	373	1.59
26	A	327	304	12.14
27	A	326	304	21.22
28	A	220	205	2.50
29	A	141	132	0.58
30	A	29	27	0.01

Unscaled Zero Point Vibrational Energy (zpe) 23166.4 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 21581.9 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 MP3=FULL/6-31+G**

A	B	C
0.29863	0.13989	0.09879

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.867	-0.641	-0.000
O2	-1.953	-0.089	-0.000
N3	0.343	-0.021	0.000
C4	0.434	1.427	0.000
C5	1.583	-0.768	0.000
H6	-0.768	-1.736	-0.000
H7	0.969	1.772	-0.885
H8	-0.569	1.837	-0.000
H9	0.968	1.773	0.886
H10	2.175	-0.534	-0.885
H11	2.175	-0.533	0.885
H12	1.366	-1.833	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2183	1.3599	2.4429	2.4526	1.0998	3.1584	2.4952	3.1585	3.1699	3.1702	2.5308
O2	1.2183		2.2973	2.8278	3.6000	2.0290	3.5755	2.3713	3.5751	4.2453	4.2454	3.7488
N3	1.3599	2.2973		1.4502	1.4469	2.0443	2.0951	2.0692	2.0953	2.0982	2.0981	2.0805
C4	2.4429	2.8278	1.4502		2.4767	3.3839	1.0903	1.0838	1.0904	2.7673	2.7669	3.3898
C5	2.4526	3.6000	1.4469	2.4767		2.5424	2.7590	3.3780	2.7597	1.0906	1.0906	1.0867
H6	1.0998	2.0290	2.0443	3.3839	2.5424		4.0137	3.5783	4.0139	3.3004	3.3009	2.1362
H7	3.1584	3.5755	2.0951	1.0903	2.7590	4.0137		1.7753	1.7712	2.6026	3.1472	3.7333
H8	2.4952	2.3713	2.0692	1.0838	3.3780	3.5783	1.7753		1.7753	3.7325	3.7325	4.1480
H9	3.1585	3.5751	2.0953	1.0904	2.7597	4.0139	1.7712	1.7753		3.1485	2.6029	3.7337
H10	3.1699	4.2453	2.0982	2.7673	1.0906	3.3004	2.6026	3.7325	3.1485		1.7698	1.7681
H11	3.1702	4.2454	2.0981	2.7669	1.0906	3.3009	3.1472	3.7325	2.6029	1.7698		1.7681
H12	2.5308	3.7488	2.0805	3.3898	1.0867	2.1362	3.7333	4.1480	3.7337	1.7681	1.7681

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.729	C1	N3	C5	121.778
O2	C1	N3	125.934	O2	C1	H6	122.074
N3	C1	H6	111.992	N3	C4	H7	110.305
N3	C4	H8	108.619	N3	C4	H9	110.320
N3	C5	H10	110.774	N3	C5	H11	110.766
N3	C5	H12	109.584	C4	N3	C5	117.493
H7	C4	H8	109.481	H7	C4	H9	108.624
H8	C4	H9	109.479	H10	C5	H11	108.467
H10	C5	H12	108.596	H11	C5	H12	108.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (CS methyls geared)

Jump to S1C1 S1C2

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-247.833860
Energy at 298.15K
HF Energy	-247.004592
Nuclear repulsion energy	181.508400

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3044	0.85
2	A'	3241	3019	12.08
3	A'	3128	2914	53.65
4	A'	3122	2908	50.81
5	A'	3089	2877	67.96
6	A'	1832	1707	562.53
7	A'	1583	1475	55.37
8	A'	1569	1461	6.37
9	A'	1531	1427	16.37
10	A'	1497	1395	10.07
11	A'	1490	1388	1.55
12	A'	1471	1370	144.41
13	A'	1337	1246	31.04
14	A'	1150	1072	75.75
15	A'	1116	1040	35.18
16	A'	899	838	3.51
17	A'	676	630	6.97
18	A'	399	372	1.33
19	A'	316	294	12.03
20	A"	3199	2980	18.53
21	A"	3190	2972	40.49
22	A"	1555	1449	3.68
23	A"	1542	1437	11.59
24	A"	1198	1116	3.93
25	A"	1165	1085	0.00
26	A"	1057	985	0.19
27	A"	315	294	22.91
28	A"	185	172	3.23
29	A"	72	67	0.03
30	A"	214i	200i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 22987.4 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 21415.1 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 MP3=FULL/6-31+G**

A	B	C
0.29310	0.14062	0.09855

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.660	-0.840	0.000
O2	0.151	-1.947	0.000
N3	0.000	0.347	0.000
C4	-1.452	0.387	0.000
C5	0.746	1.598	0.000
H6	1.752	-0.701	0.000
H7	-1.819	-0.633	0.000
H8	-1.822	0.902	0.886
H9	-1.822	0.902	-0.886
H10	0.038	2.421	0.000
H11	1.372	1.693	0.886
H12	1.372	1.693	-0.886

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2189	1.3584	2.4419	2.4395	1.1010	2.4875	3.1588	3.1588	3.3196	2.7767	2.7767
O2	1.2189		2.2998	2.8312	3.5950	2.0291	2.3682	3.5770	3.5770	4.3697	3.9410	3.9410
N3	1.3584	2.2998		1.4521	1.4560	2.0419	2.0664	2.1005	2.1005	2.0737	2.1164	2.1164
C4	2.4419	2.8312	1.4521		2.5090	3.3833	1.0838	1.0900	1.0900	2.5210	3.2350	3.2350
C5	2.4395	3.5950	1.4560	2.5090		2.5098	3.3993	2.8041	2.8041	1.0856	1.0895	1.0895
H6	1.1010	2.0291	2.0419	3.3833	2.5098		3.5718	4.0160	4.0160	3.5619	2.5814	2.5814
H7	2.4875	2.3682	2.0664	1.0838	3.3993	3.5718		1.7722	1.7722	3.5738	4.0472	4.0472
H8	3.1588	3.5770	2.1005	1.0900	2.8041	4.0160	1.7722		1.7726	2.5594	3.2905	3.7376
H9	3.1588	3.5770	2.1005	1.0900	2.8041	4.0160	1.7722	1.7726		2.5594	3.7376	3.2905
H10	3.3196	4.3697	2.0737	2.5210	1.0856	3.5619	3.5738	2.5594	2.5594		1.7595	1.7595
H11	2.7767	3.9410	2.1164	3.2350	1.0895	2.5814	4.0472	3.2905	3.7376	1.7595		1.7727
H12	2.7767	3.9410	2.1164	3.2350	1.0895	2.5814	4.0472	3.7376	3.2905	1.7595	1.7727

picture of dimethylformamide state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.611	C1	N3	C5	120.130
O2	C1	N3	126.252	O2	C1	H6	121.922
N3	C1	H6	111.826	N3	C4	H7	108.271
N3	C4	H8	110.633	N3	C4	H9	110.633
N3	C5	H10	108.476	N3	C5	H11	111.685
N3	C5	H12	111.685	C4	N3	C5	119.259
H7	C4	H8	109.232	H7	C4	H9	109.232
H8	C4	H9	108.814	H10	C5	H11	107.983
H10	C5	H12	107.983	H11	C5	H12	108.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

Conformer 3 (CS methyls geared)

	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: MP3=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

Conformer 3 (CS methyls geared)

All results from a given calculation for C₃H₇NO (dimethylformamide)