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 B97D3/6-31G*

	hartrees
Energy at 0K	-248.361155
Energy at 298.15K	-248.369461
HF Energy	-248.361155
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3062	2.33
2	A'	3076	3016	21.58
3	A'	2977	2919	66.63
4	A'	2964	2906	59.14
5	A'	2878	2822	120.17
6	A'	1758	1724	358.47
7	A'	1534	1504	9.95
8	A'	1501	1472	16.42
9	A'	1460	1432	8.59
10	A'	1425	1397	6.34
11	A'	1415	1387	3.45
12	A'	1394	1367	78.43
13	A'	1258	1233	35.86
14	A'	1082	1061	112.14
15	A'	1071	1050	2.15
16	A'	863	846	1.09
17	A'	647	635	7.09
18	A'	391	383	1.58
19	A'	319	312	11.11
20	A"	3028	2968	32.39
21	A"	3015	2955	55.66
22	A"	1497	1468	13.58
23	A"	1475	1446	3.27
24	A"	1165	1142	1.75
25	A"	1118	1096	0.06
26	A"	975	956	0.11
27	A"	330	323	14.58
28	A"	230	226	1.72
29	A"	175	171	0.15
30	A"	115	113	0.01

Unscaled Zero Point Vibrational Energy (zpe) 22129.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 21695.9 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 B97D3/6-31G*

A	B	C
0.29637	0.13773	0.09754

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.699	-0.831	0.000
O2	0.209	-1.954	0.000
N3	0.000	0.350	0.000
C4	-1.455	0.340	0.000
C5	0.666	1.639	0.000
H6	1.799	-0.650	0.000
H7	-1.783	-0.704	0.000
H8	-1.845	0.852	0.894
H9	-1.845	0.852	-0.894
H10	1.754	1.489	0.000
H11	0.393	2.225	-0.893
H12	0.393	2.225	0.893

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2262	1.3726	2.4521	2.4702	1.1147	2.4852	3.1791	3.1791	2.5484	3.1984	3.1984
O2	1.2262		2.3142	2.8344	3.6227	2.0568	2.3512	3.5911	3.5911	3.7745	4.2779	4.2779
N3	1.3726	2.3142		1.4553	1.4510	2.0589	2.0713	2.1111	2.1111	2.0914	2.1135	2.1135
C4	2.4521	2.8344	1.4553		2.4878	3.4020	1.0947	1.1020	1.1020	3.4089	2.7868	2.7868
C5	2.4702	3.6227	1.4510	2.4878		2.5547	3.3898	2.7799	2.7799	1.0981	1.1028	1.1028
H6	1.1147	2.0568	2.0589	3.4020	2.5547		3.5824	4.0423	4.0423	2.1401	3.3234	3.3234
H7	2.4852	2.3512	2.0713	1.0947	3.3898	3.5824		1.7964	1.7964	4.1619	3.7567	3.7567
H8	3.1791	3.5911	2.1111	1.1020	2.7799	4.0423	1.7964		1.7890	3.7632	3.1765	2.6256
H9	3.1791	3.5911	2.1111	1.1020	2.7799	4.0423	1.7964	1.7890		3.7632	2.6256	3.1765
H10	2.5484	3.7745	2.0914	3.4089	1.0981	2.1401	4.1619	3.7632	3.7632		1.7869	1.7869
H11	3.1984	4.2779	2.1135	2.7868	1.1028	3.3234	3.7567	3.1765	2.6256	1.7869		1.7867
H12	3.1984	4.2779	2.1135	2.7868	1.1028	3.3234	3.7567	2.6256	3.1765	1.7869	1.7867

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.668	C1	N3	C5	122.179
O2	C1	N3	126.251	O2	C1	H6	122.599
N3	C1	H6	111.150	N3	C4	H7	107.665
N3	C4	H8	110.747	N3	C4	H9	110.747
N3	C5	H10	109.350	N3	C5	H11	111.209
N3	C5	H12	111.209	C4	N3	C5	117.153
H7	C4	H8	109.440	H7	C4	H9	109.440
H8	C4	H9	108.780	H10	C5	H11	108.478
H10	C5	H12	108.478	H11	C5	H12	108.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.326
2	O	-0.450
3	N	-0.333
4	C	-0.335
5	C	-0.328
6	H	0.097
7	H	0.205
8	H	0.159
9	H	0.159
10	H	0.171
11	H	0.164
12	H	0.164

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

	x	y	z	Total
	0.048	3.784	0.000	3.785
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.426	0.629	0.000
y	0.629	-35.835	0.000
z	0.000	0.000	-30.650

Traceless
	x	y	z
x	5.817	0.629	0.000
y	0.629	-6.797	0.000
z	0.000	0.000	0.980

Polar
3z²-r²	1.961
x²-y²	8.409
xy	0.629
xz	0.000
yz	0.000

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

	x	y	z
x	6.823	-0.257	0.000
y	-0.257	8.123	0.000
z	0.000	0.000	4.464

<r²> (average value of r²) Å²

<r²>	124.880
(<r²>)^1/2	11.175

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-248.361147
Energy at 298.15K	-248.369442
HF Energy	-248.361147
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3121	3060	2.30
2	A	3078	3018	21.49
3	A	3028	2969	30.69
4	A	3016	2957	57.39
5	A	2978	2919	67.42
6	A	2966	2908	58.35
7	A	2880	2824	120.08
8	A	1758	1723	358.13
9	A	1534	1504	9.99
10	A	1501	1472	15.75
11	A	1497	1468	13.77
12	A	1475	1446	3.09
13	A	1461	1432	8.39
14	A	1421	1393	6.32
15	A	1415	1387	4.22
16	A	1394	1366	79.06
17	A	1257	1233	36.13
18	A	1165	1142	1.71
19	A	1118	1096	0.07
20	A	1081	1060	109.64
21	A	1068	1047	3.97
22	A	976	957	0.10
23	A	862	845	1.04
24	A	647	634	7.10
25	A	391	383	1.63
26	A	331	324	14.65
27	A	314	307	11.19
28	A	231	227	1.74
29	A	172	169	0.12
30	A	113	110	0.01

Unscaled Zero Point Vibrational Energy (zpe) 22124.1 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 21690.5 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 B97D3/6-31G*

A	B	C
0.29632	0.13774	0.09754

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.870	-0.649	0.000
O2	-1.963	-0.094	-0.000
N3	0.350	-0.020	0.000
C4	0.425	1.433	-0.000
C5	1.597	-0.762	-0.000
H6	-0.755	-1.758	-0.000
H7	0.959	1.792	-0.894
H8	-0.599	1.821	-0.000
H9	0.959	1.793	0.894
H10	2.198	-0.523	-0.893
H11	2.198	-0.523	0.893
H12	1.383	-1.839	0.000

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.2262	1.3725	2.4520	2.4699	1.1144	3.1793	2.4851	3.1793	3.1980	3.1980	2.5479
O2	1.2262		2.3143	2.8345	3.6226	2.0564	3.5914	2.3513	3.5913	4.2777	4.2777	3.7740
N3	1.3725	2.3143		1.4550	1.4512	2.0589	2.1112	2.0710	2.1112	2.1135	2.1134	2.0915
C4	2.4520	2.8345	1.4550		2.4880	3.4017	1.1020	1.0946	1.1020	2.7869	2.7869	3.4089
C5	2.4699	3.6226	1.4512	2.4880		2.5543	2.7805	3.3899	2.7806	1.1027	1.1027	1.0980
H6	1.1144	2.0564	2.0589	3.4017	2.5543		4.0424	3.5820	4.0424	3.3229	3.3230	2.1395
H7	3.1793	3.5914	2.1112	1.1020	2.7805	4.0424		1.7962	1.7887	2.6262	3.1768	3.7637
H8	2.4851	2.3513	2.0710	1.0946	3.3899	3.5820	1.7962		1.7962	3.7567	3.7567	4.1617
H9	3.1793	3.5913	2.1112	1.1020	2.7806	4.0424	1.7887	1.7962		3.1770	2.6262	3.7637
H10	3.1980	4.2777	2.1135	2.7869	1.1027	3.3229	2.6262	3.7567	3.1770		1.7866	1.7869
H11	3.1980	4.2777	2.1134	2.7869	1.1027	3.3230	3.1768	3.7567	2.6262	1.7866		1.7869
H12	2.5479	3.7740	2.0915	3.4089	1.0980	2.1395	3.7637	4.1617	3.7637	1.7869	1.7869

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	119.036	C1	N3	C5	121.020
O2	C1	N3	124.731	O2	C1	H6	124.635
N3	C1	H6	110.612	N3	C4	H7	109.930
N3	C4	H8	106.956	N3	C4	H9	110.384
N3	C5	H10	109.839	N3	C5	H11	110.899
N3	C5	H12	108.843	C4	N3	C5	118.266
H7	C4	H8	110.278	H7	C4	H9	109.211
H8	C4	H9	110.063	H10	C5	H11	108.956
H10	C5	H12	109.082	H11	C5	H12	109.194

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.326
2	O	-0.450
3	N	-0.333
4	C	-0.335
5	C	-0.328
6	H	0.098
7	H	0.159
8	H	0.205
9	H	0.159
10	H	0.164
11	H	0.164
12	H	0.171

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

	x	y	z	Total
	3.776	-0.271	-0.000	3.785
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.881	-0.132	-0.000
y	-0.132	-27.378	0.000
z	-0.000	0.000	-30.650

Traceless
	x	y	z
x	-6.867	-0.132	-0.000
y	-0.132	5.888	0.000
z	-0.000	0.000	0.979

Polar
3z²-r²	1.958
x²-y²	-8.503
xy	-0.132
xz	-0.000
yz	0.000

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

	x	y	z
x	8.147	0.179	0.000
y	0.179	6.797	0.000
z	0.000	0.000	4.464

<r²> (average value of r²) Å²

<r²>	124.876
(<r²>)^1/2	11.175

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: B97D3/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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All results from a given calculation for C3H7NO (dimethylformamide)

using model chemistry: B97D3/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇NO (dimethylformamide)