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 HF/6-31G*

	hartrees
Energy at 0K	-246.991003
Energy at 298.15K	-246.999519
HF Energy	-246.991003
Nuclear repulsion energy	182.993923

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3362	3021	2.47
2	A'	3301	2966	36.26
3	A'	3215	2889	58.66
4	A'	3202	2877	113.26
5	A'	3197	2873	23.66
6	A'	1962	1763	577.27
7	A'	1687	1516	31.03
8	A'	1656	1488	9.09
9	A'	1627	1462	14.00
10	A'	1593	1431	44.18
11	A'	1587	1426	13.33
12	A'	1557	1399	131.54
13	A'	1405	1262	62.17
14	A'	1200	1078	139.85
15	A'	1186	1065	10.77
16	A'	942	846	4.74
17	A'	712	640	10.59
18	A'	426	383	1.72
19	A'	351	316	14.11
20	A"	3250	2921	71.13
21	A"	3250	2920	31.78
22	A"	1648	1481	13.57
23	A"	1627	1462	2.30
24	A"	1288	1157	6.59
25	A"	1239	1114	0.06
26	A"	1165	1047	5.88
27	A"	346	311	32.26
28	A"	243	218	1.60
29	A"	162	145	0.28
30	A"	83	75	0.03

Unscaled Zero Point Vibrational Energy (zpe) 24235.6 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 21775.7 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 HF/6-31G*

A	B	C
0.30120	0.14193	0.10005

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.691	-0.821	0.000
O2	0.218	-1.920	0.000
N3	0.000	0.337	0.000
C4	-1.446	0.332	0.000
C5	0.659	1.620	0.000
H6	1.770	-0.664	0.000
H7	-1.793	-0.688	0.000
H8	-1.828	0.840	0.881
H9	-1.828	0.840	-0.881
H10	1.733	1.488	0.000
H11	0.387	2.196	-0.880
H12	0.387	2.196	0.880

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.1964	1.3488	2.4286	2.4412	1.0906	2.4874	3.1432	3.1432	2.5330	3.1567	3.1567
O2	1.1964		2.2679	2.8004	3.5675	1.9964	2.3583	3.5467	3.5467	3.7293	4.2117	4.2117
N3	1.3488	2.2679		1.4464	1.4423	2.0341	2.0654	2.0904	2.0904	2.0803	2.0919	2.0919
C4	2.4286	2.8004	1.4464		2.4685	3.3675	1.0774	1.0860	1.0860	3.3832	2.7581	2.7581
C5	2.4412	3.5675	1.4423	2.4685		2.5403	3.3677	2.7515	2.7515	1.0821	1.0860	1.0860
H6	1.0906	1.9964	2.0341	3.3675	2.5403		3.5632	3.9982	3.9982	2.1524	3.2963	3.2963
H7	2.4874	2.3583	2.0654	1.0774	3.3677	3.5632		1.7642	1.7642	4.1435	3.7202	3.7202
H8	3.1432	3.5467	2.0904	1.0860	2.7515	3.9982	1.7642		1.7616	3.7253	3.1373	2.5966
H9	3.1432	3.5467	2.0904	1.0860	2.7515	3.9982	1.7642	1.7616		3.7253	2.5966	3.1373
H10	2.5330	3.7293	2.0803	3.3832	1.0821	2.1524	4.1435	3.7253	3.7253		1.7572	1.7572
H11	3.1567	4.2117	2.0919	2.7581	1.0860	3.2963	3.7202	3.1373	2.5966	1.7572		1.7598
H12	3.1567	4.2117	2.0919	2.7581	1.0860	3.2963	3.7202	2.5966	3.1373	1.7572	1.7598

picture of dimethylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.609	C1	N3	C5	121.975
O2	C1	N3	125.899	O2	C1	H6	121.536
N3	C1	H6	112.565	N3	C4	H7	108.967
N3	C4	H8	110.461	N3	C4	H9	110.461
N3	C5	H10	110.177	N3	C5	H11	110.879
N3	C5	H12	110.879	C4	N3	C5	117.416
H7	C4	H8	109.264	H7	C4	H9	109.264
H8	C4	H9	108.401	H10	C5	H11	108.288
H10	C5	H12	108.288	H11	C5	H12	108.239

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.522
2	O	-0.579
3	N	-0.607
4	C	-0.294
5	C	-0.281
6	H	0.142
7	H	0.232
8	H	0.167
9	H	0.167
10	H	0.181
11	H	0.175
12	H	0.175

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

	x	y	z	Total
	0.415	4.068	0.000	4.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.076	0.559	0.000
y	0.559	-37.394	0.000
z	0.000	0.000	-31.040

Traceless
	x	y	z
x	7.140	0.559	0.000
y	0.559	-8.336	0.000
z	0.000	0.000	1.195

Polar
3z²-r²	2.391
x²-y²	10.317
xy	0.559
xz	0.000
yz	0.000

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

	x	y	z
x	5.901	-0.150	0.000
y	-0.150	7.014	0.000
z	0.000	0.000	4.238

<r²> (average value of r²) Å²

<r²>	122.645
(<r²>)^1/2	11.075

Conformer 2 (C1)

Jump to S1C1 S1C3

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-246.991003
Energy at 298.15K	-246.999520
HF Energy	-246.991003
Nuclear repulsion energy	182.993948

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3363	3021	2.47
2	A	3301	2966	36.28
3	A	3250	2921	55.71
4	A	3249	2920	47.24
5	A	3216	2889	60.34
6	A	3202	2877	111.50
7	A	3197	2873	23.71
8	A	1962	1762	577.19
9	A	1687	1516	30.98
10	A	1656	1488	9.13
11	A	1648	1481	13.56
12	A	1627	1462	2.31
13	A	1627	1462	13.97
14	A	1593	1431	43.41
15	A	1587	1426	14.25
16	A	1557	1399	131.61
17	A	1405	1262	62.08
18	A	1288	1157	6.60
19	A	1239	1114	0.06
20	A	1200	1078	139.98
21	A	1186	1065	10.68
22	A	1165	1047	5.89
23	A	942	846	4.77
24	A	712	640	10.58
25	A	426	383	1.71
26	A	351	316	14.12
27	A	346	311	32.25
28	A	243	218	1.60
29	A	162	145	0.27
30	A	84	76	0.03

Unscaled Zero Point Vibrational Energy (zpe) 24236.1 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 21776.2 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 HF/6-31G*

A	B	C
0.30126	0.14192	0.10005

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

Geometric Data calculated at HF/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.864	-0.637	-0.000
O2	-1.930	-0.094	0.000
N3	0.337	-0.022	0.000
C4	0.425	1.422	-0.000
C5	1.574	-0.763	0.000
H6	-0.777	-1.724	-0.001
H7	0.957	1.770	-0.881
H8	-0.571	1.833	-0.001
H9	0.956	1.770	0.881
H10	2.166	-0.528	-0.880
H11	2.166	-0.528	0.880
H12	1.373	-1.826	0.001

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.1964	1.3488	2.4285	2.4414	1.0905	3.1435	2.4871	3.1430	3.1566	3.1571	2.5332
O2	1.1964		2.2680	2.8005	3.5677	1.9964	3.5474	2.3582	3.5464	4.2119	4.2119	3.7295
N3	1.3488	2.2680		1.4462	1.4424	2.0340	2.0906	2.0651	2.0902	2.0920	2.0919	2.0803
C4	2.4285	2.8005	1.4462		2.4683	3.3672	1.0861	1.0774	1.0860	2.7581	2.7577	3.3830
C5	2.4414	3.5677	1.4424	2.4683		2.5404	2.7514	3.3675	2.7515	1.0860	1.0859	1.0821
H6	1.0905	1.9964	2.0340	3.3672	2.5404		3.9981	3.5629	3.9982	3.2958	3.2970	2.1526
H7	3.1435	3.5474	2.0906	1.0861	2.7514	3.9981		1.7641	1.7616	2.5966	3.1366	3.7253
H8	2.4871	2.3582	2.0651	1.0774	3.3675	3.5629	1.7641		1.7642	3.7200	3.7200	4.1432
H9	3.1430	3.5464	2.0902	1.0860	2.7515	3.9982	1.7616	1.7642		3.1378	2.5964	3.7251
H10	3.1566	4.2119	2.0920	2.7581	1.0860	3.2958	2.5966	3.7200	3.1378		1.7598	1.7572
H11	3.1571	4.2119	2.0919	2.7577	1.0859	3.2970	3.1366	3.7200	2.5964	1.7598		1.7571
H12	2.5332	3.7295	2.0803	3.3830	1.0821	2.1526	3.7253	4.1432	3.7251	1.7572	1.7571

picture of dimethylformamide state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.611	C1	N3	C5	121.982
O2	C1	N3	125.905	O2	C1	H6	121.536
N3	C1	H6	112.559	N3	C4	H7	110.486
N3	C4	H8	108.960	N3	C4	H9	110.457
N3	C5	H10	110.884	N3	C5	H11	110.878
N3	C5	H12	110.175	C4	N3	C5	117.407
H7	C4	H8	109.259	H7	C4	H9	108.392
H8	C4	H9	109.265	H10	C5	H11	108.237
H10	C5	H12	108.291	H11	C5	H12	108.286

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.522
2	O	-0.579
3	N	-0.607
4	C	-0.294
5	C	-0.281
6	H	0.142
7	H	0.167
8	H	0.232
9	H	0.167
10	H	0.175
11	H	0.175
12	H	0.181

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

	x	y	z	Total
	4.033	-0.678	-0.002	4.089
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.422	0.113	0.003
y	0.113	-27.049	-0.001
z	0.003	-0.001	-31.040

Traceless
	x	y	z
x	-8.377	0.113	0.003
y	0.113	7.181	-0.001
z	0.003	-0.001	1.196

Polar
3z²-r²	2.391
x²-y²	-10.372
xy	0.113
xz	0.003
yz	-0.001

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

	x	y	z
x	7.029	0.077	-0.000
y	0.077	5.885	0.001
z	-0.000	0.001	4.238

<r²> (average value of r²) Å²

<r²>	122.647
(<r²>)^1/2	11.075

Conformer 3 (CS methyls geared)

Jump to S1C1 S1C2

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-246.987944
Energy at 298.15K
HF Energy	-246.987944
Nuclear repulsion energy	182.768613

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3362	3021	2.65
2	A'	3313	2977	23.69
3	A'	3214	2888	60.23
4	A'	3203	2878	78.83
5	A'	3193	2869	59.24
6	A'	1966	1767	538.39
7	A'	1671	1501	42.39
8	A'	1660	1491	10.52
9	A'	1627	1462	22.39
10	A'	1590	1428	6.43
11	A'	1584	1423	3.06
12	A'	1545	1388	187.28
13	A'	1410	1266	49.16
14	A'	1212	1089	97.64
15	A'	1178	1058	44.92
16	A'	936	841	5.24
17	A'	712	640	9.28
18	A'	423	380	1.36
19	A'	339	304	13.85
20	A"	3262	2931	42.41
21	A"	3254	2924	58.18
22	A"	1651	1484	2.84
23	A"	1641	1474	9.05
24	A"	1275	1146	4.73
25	A"	1241	1115	0.64
26	A"	1169	1050	6.91
27	A"	341	306	34.53
28	A"	213	192	2.31
29	A"	107	96	0.03
30	A"	196i	176i	0.02

Unscaled Zero Point Vibrational Energy (zpe) 24047.5 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 21606.7 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 HF/6-31G*

A	B	C
0.29474	0.14302	0.09987

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.654	-0.837	0.000
O2	0.152	-1.923	0.000
N3	0.000	0.341	0.000
C4	-1.448	0.381	0.000
C5	0.745	1.585	0.000
H6	1.738	-0.710	0.000
H7	-1.820	-0.630	0.000
H8	-1.817	0.896	0.881
H9	-1.817	0.896	-0.881
H10	0.047	2.410	0.000
H11	1.371	1.679	0.882
H12	1.371	1.679	-0.882

Atom - Atom Distances (Å)

	C1	O2	N3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.1968	1.3475	2.4289	2.4238	1.0920	2.4827	3.1442	3.1442	3.3031	2.7609	2.7609
O2	1.1968		2.2699	2.8054	3.5585	1.9972	2.3587	3.5502	3.5502	4.3348	3.9041	3.9041
N3	1.3475	2.2699		1.4483	1.4501	2.0316	2.0632	2.0946	2.0946	2.0692	2.1088	2.1088
C4	2.4289	2.8054	1.4483		2.5020	3.3677	1.0775	1.0855	1.0855	2.5201	3.2262	3.2262
C5	2.4238	3.5585	1.4501	2.5020		2.5007	3.3897	2.7966	2.7966	1.0808	1.0852	1.0852
H6	1.0920	1.9972	2.0316	3.3677	2.5007		3.5595	3.9999	3.9999	3.5489	2.5730	2.5730
H7	2.4827	2.3587	2.0632	1.0775	3.3897	3.5595		1.7620	1.7620	3.5677	4.0366	4.0366
H8	3.1442	3.5502	2.0946	1.0855	2.7966	3.9999	1.7620		1.7628	2.5586	3.2834	3.7268
H9	3.1442	3.5502	2.0946	1.0855	2.7966	3.9999	1.7620	1.7628		2.5586	3.7268	3.2834
H10	3.3031	4.3348	2.0692	2.5201	1.0808	3.5489	3.5677	2.5586	2.5586		1.7506	1.7506
H11	2.7609	3.9041	2.1088	3.2262	1.0852	2.5730	4.0366	3.2834	3.7268	1.7506		1.7634
H12	2.7609	3.9041	2.1088	3.2262	1.0852	2.5730	4.0366	3.7268	3.2834	1.7506	1.7634

picture of dimethylformamide state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.597	C1	N3	C5	120.037
O2	C1	N3	126.191	O2	C1	H6	121.456
N3	C1	H6	112.353	N3	C4	H7	108.658
N3	C4	H8	110.699	N3	C4	H9	110.699
N3	C5	H10	108.806	N3	C5	H11	111.756
N3	C5	H12	111.756	C4	N3	C5	119.367
H7	C4	H8	109.092	H7	C4	H9	109.092
H8	C4	H9	108.570	H10	C5	H11	107.848
H10	C5	H12	107.848	H11	C5	H12	108.678

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.524
2	O	-0.581
3	N	-0.615
4	C	-0.292
5	C	-0.293
6	H	0.143
7	H	0.230
8	H	0.167
9	H	0.167
10	H	0.189
11	H	0.180
12	H	0.180

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

	x	y	z	Total
	0.476	4.153	0.000	4.181
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.255	0.100	0.000
y	0.100	-37.002	0.000
z	0.000	0.000	-30.975

Traceless
	x	y	z
x	6.733	0.100	0.000
y	0.100	-7.887	0.000
z	0.000	0.000	1.154

Polar
3z²-r²	2.307
x²-y²	9.747
xy	0.100
xz	0.000
yz	0.000

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

	x	y	z
x	5.944	-0.028	0.000
y	-0.028	6.825	0.000
z	0.000	0.000	4.248

<r²> (average value of r²) Å²

<r²>	122.816
(<r²>)^1/2	11.082

All results from a given calculation for C₃H₇NO (dimethylformamide)

using model chemistry: HF/6-31G*

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: HF/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

Conformer 3 (CS methyls geared)

All results from a given calculation for C₃H₇NO (dimethylformamide)