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 wB97X-D/6-311G**

	hartrees
Energy at 0K	-248.498246
Energy at 298.15K	-248.506598
HF Energy	-248.498246
Nuclear repulsion energy	182.048508

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3033	0.93
2	A'	3138	3001	18.95
3	A'	3036	2904	52.10
4	A'	3023	2891	54.57
5	A'	2962	2833	98.74
6	A'	1822	1743	474.77
7	A'	1552	1484	40.63
8	A'	1512	1446	15.49
9	A'	1483	1418	5.41
10	A'	1459	1395	30.31
11	A'	1436	1374	11.40
12	A'	1433	1371	67.97
13	A'	1316	1259	34.79
14	A'	1112	1063	109.27
15	A'	1093	1045	6.47
16	A'	895	856	2.64
17	A'	673	644	7.65
18	A'	401	384	1.56
19	A'	326	312	12.37
20	A"	3094	2960	28.72
21	A"	3078	2944	49.03
22	A"	1504	1439	18.79
23	A"	1481	1417	4.64
24	A"	1182	1131	2.26
25	A"	1134	1085	0.08
26	A"	1026	982	0.12
27	A"	332	317	19.72
28	A"	224	214	1.49
29	A"	153	146	0.18
30	A"	100	96	0.06

Unscaled Zero Point Vibrational Energy (zpe) 22575.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 21593.2 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 wB97X-D/6-311G**

A	B	C
0.29968	0.14051	0.09925

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.698	-0.822	0.000
O2	0.219	-1.932	0.000
N3	0.000	0.343	0.000
C4	-1.450	0.332	0.000
C5	0.654	1.629	0.000
H6	1.792	-0.647	0.000
H7	-1.773	-0.707	0.000
H8	-1.842	0.833	0.891
H9	-1.842	0.833	-0.891
H10	1.736	1.488	0.000
H11	0.381	2.210	-0.888
H12	0.381	2.210	0.888

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2089	1.3587	2.4385	2.4522	1.1072	2.4740	3.1600	3.1600	2.5329	3.1761	3.1761
O2	1.2089		2.2858	2.8127	3.5881	2.0309	2.3387	3.5617	3.5617	3.7417	4.2399	4.2399
N3	1.3587	2.2858		1.4496	1.4430	2.0470	2.0604	2.1037	2.1037	2.0795	2.1026	2.1026
C4	2.4385	2.8127	1.4496		2.4714	3.3858	1.0879	1.0947	1.0947	3.3887	2.7691	2.7691
C5	2.4522	3.5881	1.4430	2.4714		2.5449	3.3685	2.7672	2.7672	1.0910	1.0959	1.0959
H6	1.1072	2.0309	2.0470	3.3858	2.5449		3.5650	4.0230	4.0230	2.1361	3.3082	3.3082
H7	2.4740	2.3387	2.0604	1.0879	3.3685	3.5650		1.7799	1.7799	4.1387	3.7332	3.7332
H8	3.1600	3.5617	2.1037	1.0947	2.7672	4.0230	1.7799		1.7819	3.7446	3.1629	2.6150
H9	3.1600	3.5617	2.1037	1.0947	2.7672	4.0230	1.7799	1.7819		3.7446	2.6150	3.1629
H10	2.5329	3.7417	2.0795	3.3887	1.0910	2.1361	4.1387	3.7446	3.7446		1.7737	1.7737
H11	3.1761	4.2399	2.1026	2.7691	1.0959	3.3082	3.7332	3.1629	2.6150	1.7737		1.7764
H12	3.1761	4.2399	2.1026	2.7691	1.0959	3.3082	3.7332	2.6150	3.1629	1.7737	1.7764

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.492	C1	N3	C5	122.123
O2	C1	N3	125.711	O2	C1	H6	122.475
N3	C1	H6	111.814	N3	C4	H7	107.725
N3	C4	H8	110.781	N3	C4	H9	110.781
N3	C5	H10	109.518	N3	C5	H11	111.080
N3	C5	H12	111.080	C4	N3	C5	117.384
H7	C4	H8	109.281	H7	C4	H9	109.281
H8	C4	H9	108.963	H10	C5	H11	108.398
H10	C5	H12	108.398	H11	C5	H12	108.284

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.281
2	O	-0.377
3	N	-0.371
4	C	-0.201
5	C	-0.176
6	H	0.068
7	H	0.156
8	H	0.123
9	H	0.123
10	H	0.119
11	H	0.127
12	H	0.127

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.215	3.946	0.000	3.952
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.363	0.576	0.000
y	0.576	-36.577	0.000
z	0.000	0.000	-30.881

Traceless
	x	y	z
x	6.365	0.576	0.000
y	0.576	-7.455	0.000
z	0.000	0.000	1.089

Polar
3z²-r²	2.178
x²-y²	9.213
xy	0.576
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.870	-0.170	0.000
y	-0.170	8.034	0.000
z	0.000	0.000	4.811

<r²> (average value of r²) Å²

<r²>	123.352
(<r²>)^1/2	11.106

Conformer 2 (C1)

Jump to S1C1 S1C3

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-248.498243
Energy at 298.15K	-248.506550
HF Energy	-248.498243
Nuclear repulsion energy	182.040240

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3037	1.00
2	A	3137	3001	18.96
3	A	3092	2957	25.66
4	A	3079	2945	52.07
5	A	3035	2903	53.22
6	A	3024	2892	53.26
7	A	2962	2833	98.77
8	A	1822	1743	475.64
9	A	1551	1484	42.05
10	A	1510	1445	15.63
11	A	1503	1437	19.43
12	A	1483	1419	5.79
13	A	1481	1417	4.11
14	A	1458	1394	35.15
15	A	1437	1375	10.73
16	A	1431	1369	62.05
17	A	1315	1258	34.20
18	A	1181	1130	2.21
19	A	1134	1084	0.11
20	A	1112	1063	108.96
21	A	1093	1045	6.38
22	A	1026	981	0.13
23	A	896	857	2.73
24	A	673	644	7.57
25	A	402	384	1.55
26	A	331	316	19.72
27	A	325	311	12.37
28	A	225	215	1.47
29	A	138	132	0.17
30	A	89	85	0.09

Unscaled Zero Point Vibrational Energy (zpe) 22558.8 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 21577.5 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 wB97X-D/6-311G**

A	B	C
0.29971	0.14046	0.09923

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.843	-0.673	-0.017
O2	-1.916	-0.125	0.033
N3	0.351	-0.014	-0.100
C4	0.360	1.435	0.010
C5	1.605	-0.725	0.034
H6	-0.696	-1.766	-0.023
H7	0.903	1.871	-0.834
H8	-0.680	1.762	-0.005
H9	0.836	1.744	0.948
H10	2.289	-0.422	-0.764
H11	2.071	-0.515	1.004
H12	1.417	-1.799	-0.048

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2064	1.3659	2.4269	2.4488	1.1027	3.1918	2.4408	3.0971	3.2297	3.0916	2.5248
O2	1.2064		2.2738	2.7596	3.5720	2.0457	3.5617	2.2565	3.4504	4.2908	4.1223	3.7307
N3	1.3659	2.2738		1.4530	1.4477	2.0422	2.0969	2.0562	2.1037	2.0892	2.1047	2.0794
C4	2.4269	2.7596	1.4530		2.4926	3.3704	1.0945	1.0908	1.0962	2.7872	2.7776	3.4021
C5	2.4488	3.5720	1.4477	2.4926		2.5261	2.8255	3.3777	2.7428	1.0942	1.0966	1.0932
H6	1.1027	2.0457	2.0422	3.3704	2.5261		4.0550	3.5283	3.9509	3.3568	3.2056	2.1134
H7	3.1918	3.5617	2.0969	1.0945	2.8255	4.0550		1.7909	1.7876	2.6802	3.2301	3.7878
H8	2.4408	2.2565	2.0562	1.0908	3.3777	3.5283	1.7909		1.7904	3.7638	3.7109	4.1328
H9	3.0971	3.4504	2.1037	1.0962	2.7428	3.9509	1.7876	1.7904		3.1204	2.5752	3.7256
H10	3.2297	4.2908	2.0892	2.7872	1.0942	3.3568	2.6802	3.7638	3.1204		1.7844	1.7802
H11	3.0916	4.1223	2.1047	2.7776	1.0966	3.2056	3.2301	3.7109	2.5752	1.7844		1.7840
H12	2.5248	3.7307	2.0794	3.4021	1.0932	2.1134	3.7878	4.1328	3.7256	1.7802	1.7840

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	118.812	C1	N3	C5	120.967
O2	C1	N3	124.131	O2	C1	H6	124.668
N3	C1	H6	111.191	N3	C4	H7	110.004
N3	C4	H8	107.005	N3	C4	H9	110.452
N3	C5	H10	109.770	N3	C5	H11	110.867
N3	C5	H12	109.045	C4	N3	C5	118.480
H7	C4	H8	110.077	H7	C4	H9	109.375
H8	C4	H9	109.902	H10	C5	H11	109.068
H10	C5	H12	108.950	H11	C5	H12	109.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.281
2	O	-0.377
3	N	-0.371
4	C	-0.201
5	C	-0.177
6	H	0.068
7	H	0.123
8	H	0.156
9	H	0.123
10	H	0.127
11	H	0.127
12	H	0.119

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	3.930	-0.443	0.000	3.955
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.618	-0.038	0.000
y	-0.038	-27.323	-0.000
z	0.000	-0.000	-30.882

Traceless
	x	y	z
x	-7.515	-0.038	0.000
y	-0.038	6.427	-0.000
z	0.000	-0.000	1.088

Polar
3z²-r²	2.176
x²-y²	-9.295
xy	-0.038
xz	0.000
yz	-0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.050	0.101	0.000
y	0.101	6.854	0.000
z	0.000	0.000	4.811

<r²> (average value of r²) Å²

<r²>	123.374
(<r²>)^1/2	11.107

Conformer 3 (CS methyls geared)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-248.494991
Energy at 298.15K
HF Energy	-248.494991
Nuclear repulsion energy	181.785468

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3034	1.09
2	A'	3157	3020	12.21
3	A'	3043	2910	42.10
4	A'	3037	2905	56.88
5	A'	2958	2829	93.74
6	A'	1824	1745	436.42
7	A'	1536	1470	56.34
8	A'	1512	1447	21.78
9	A'	1480	1416	10.70
10	A'	1454	1391	2.04
11	A'	1434	1371	9.61
12	A'	1426	1364	94.57
13	A'	1313	1256	27.19
14	A'	1115	1066	74.35
15	A'	1085	1038	28.54
16	A'	890	851	2.86
17	A'	674	644	6.31
18	A'	399	382	1.34
19	A'	314	300	12.21
20	A"	3103	2968	18.23
21	A"	3098	2964	50.50
22	A"	1508	1442	2.11
23	A"	1497	1432	16.55
24	A"	1169	1118	0.97
25	A"	1132	1083	0.01
26	A"	1030	985	0.47
27	A"	321	307	22.05
28	A"	199	190	1.72
29	A"	127	121	0.10
30	A"	220i	211i	0.07

Unscaled Zero Point Vibrational Energy (zpe) 22393.0 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 21418.9 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 wB97X-D/6-311G**

A	B	C
0.29384	0.14128	0.09899

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.665	-0.834	0.000
O2	0.157	-1.933	0.000
N3	0.000	0.347	0.000
C4	-1.449	0.367	0.000
C5	0.734	1.601	0.000
H6	1.763	-0.688	0.000
H7	-1.797	-0.665	0.000
H8	-1.831	0.876	0.891
H9	-1.831	0.876	-0.891
H10	0.018	2.422	0.000
H11	1.362	1.702	0.890
H12	1.362	1.702	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2108	1.3559	2.4322	2.4364	1.1068	2.4679	3.1546	3.1546	3.3202	2.7765	2.7765
O2	1.2108		2.2855	2.8053	3.5811	2.0317	2.3290	3.5546	3.5546	4.3573	3.9315	3.9315
N3	1.3559	2.2855		1.4495	1.4531	2.0444	2.0620	2.1039	2.1039	2.0750	2.1172	2.1172
C4	2.4322	2.8053	1.4495		2.5081	3.3810	1.0887	1.0945	1.0945	2.5249	3.2368	3.2368
C5	2.4364	3.5811	1.4531	2.5081		2.5101	3.3970	2.8108	2.8108	1.0896	1.0940	1.0940
H6	1.1068	2.0317	2.0444	3.3810	2.5101		3.5594	4.0196	4.0196	3.5666	2.5820	2.5820
H7	2.4679	2.3290	2.0620	1.0887	3.3970	3.5594		1.7799	1.7799	3.5806	4.0459	4.0459
H8	3.1546	3.5546	2.1039	1.0945	2.8108	4.0196	1.7799		1.7812	2.5695	3.2982	3.7483
H9	3.1546	3.5546	2.1039	1.0945	2.8108	4.0196	1.7799	1.7812		2.5695	3.7483	3.2982
H10	3.3202	4.3573	2.0750	2.5249	1.0896	3.5666	3.5806	2.5695	2.5695		1.7659	1.7659
H11	2.7765	3.9315	2.1172	3.2368	1.0940	2.5820	4.0459	3.2982	3.7483	1.7659		1.7807
H12	2.7765	3.9315	2.1172	3.2368	1.0940	2.5820	4.0459	3.7483	3.2982	1.7659	1.7807

picture of dimethylformamide state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.179	C1	N3	C5	120.263
O2	C1	N3	125.763	O2	C1	H6	122.411
N3	C1	H6	111.826	N3	C4	H7	107.816
N3	C4	H8	110.813	N3	C4	H9	110.813
N3	C5	H10	108.542	N3	C5	H11	111.667
N3	C5	H12	111.667	C4	N3	C5	119.557
H7	C4	H8	109.226	H7	C4	H9	109.226
H8	C4	H9	108.916	H10	C5	H11	107.943
H10	C5	H12	107.943	H11	C5	H12	108.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.276
2	O	-0.377
3	N	-0.376
4	C	-0.203
5	C	-0.201
6	H	0.070
7	H	0.155
8	H	0.126
9	H	0.126
10	H	0.129
11	H	0.138
12	H	0.138

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.281	4.066	0.000	4.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.473	0.244	0.000
y	0.244	-36.233	0.000
z	0.000	0.000	-30.786

Traceless
	x	y	z
x	6.037	0.244	0.000
y	0.244	-7.104	0.000
z	0.000	0.000	1.067

Polar
3z²-r²	2.133
x²-y²	8.761
xy	0.244
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.878	-0.064	0.000
y	-0.064	7.766	0.000
z	0.000	0.000	4.792

<r²> (average value of r²) Å²

<r²>	123.590
(<r²>)^1/2	11.117

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

Conformer 3 (CS methyls geared)

All results from a given calculation for C₃H₇NO (dimethylformamide)