CCCBDB calculation results Page

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

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

State

Conformation

minimum conformation

conformer description

state description

CS cis

¹A^'

yes

C1 cis

¹A^'

Conformer 1 (CS cis)

Jump to S1C2 S1C3

Energy calculated at LSDA/aug-cc-pVTZ

	hartrees
Energy at 0K	-208.197572
Energy at 298.15K	-208.203681
HF Energy	-208.197572
Nuclear repulsion energy	119.898305

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 LSDA/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3464	29.68
2	A'	3045	3016	5.75
3	A'	2954	2926	42.55
4	A'	2817	2791	85.45
5	A'	1782	1765	499.81
6	A'	1473	1460	30.65
7	A'	1422	1409	9.13
8	A'	1387	1374	5.32
9	A'	1320	1308	15.68
10	A'	1278	1266	52.67
11	A'	1152	1141	13.22
12	A'	989	979	42.06
13	A'	610	604	14.54
14	A'	338	335	8.10
15	A"	3015	2987	12.56
16	A"	1405	1392	8.44
17	A"	1100	1090	0.02
18	A"	984	975	2.81
19	A"	625	619	104.49
20	A"	223	221	0.39
21	A"	137	136	0.15

Unscaled Zero Point Vibrational Energy (zpe) 15775.6 cm^-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 15627.3 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 LSDA/aug-cc-pVTZ

A	B	C
1.48805	0.14858	0.13867

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	-0.743	0.000
O2	1.396	-1.220	0.000
N3	0.000	0.573	0.000
C4	-1.322	1.111	0.000
H5	-0.651	-1.365	0.000
H6	0.807	1.195	0.000
H7	-2.035	0.273	0.000
H8	-1.521	1.722	0.894
H9	-1.521	1.722	-0.894

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2121	1.3456	2.4507	1.1207	2.0088	2.5288	3.1814	3.1814
O2	1.2121		2.2717	3.5799	2.0519	2.4859	3.7409	4.2375	4.2375
N3	1.3456	2.2717		1.4271	2.0443	1.0195	2.0565	2.1051	2.1051
C4	2.4507	3.5799	1.4271		2.5649	2.1308	1.0997	1.1008	1.1008
H5	1.1207	2.0519	2.0443	2.5649		2.9467	2.1441	3.3293	3.3293
H6	2.0088	2.4859	1.0195	2.1308	2.9467		2.9877	2.5484	2.5484
H7	2.5288	3.7409	2.0565	1.0997	2.1441	2.9877		1.7781	1.7781
H8	3.1814	4.2375	2.1051	1.1008	3.3293	2.5484	1.7781		1.7871
H9	3.1814	4.2375	2.1051	1.1008	3.3293	2.5484	1.7781	1.7871

picture of N-methylformamide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	124.199	C1	N3	H6	115.592
O2	C1	N3	125.211	O2	C1	H5	123.141
N3	C1	H5	111.648	N3	C4	H7	108.253
N3	C4	H8	112.121	N3	C4	H9	112.121
C4	N3	H6	120.209	H7	C4	H8	107.814
H7	C4	H9	107.814	H8	C4	H9	108.539

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.076
2	O	-0.580
3	N	0.015
4	C	-0.562
5	H	0.403
6	H	0.068
7	H	0.265
8	H	0.234
9	H	0.234

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

	x	y	z	Total
	-3.052	2.928	0.000	4.229
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.155	4.074	0.000
y	4.074	-24.765	0.000
z	0.000	0.000	-25.131

Traceless
	x	y	z
x	-2.207	4.074	0.000
y	4.074	1.378	0.000
z	0.000	0.000	0.829

Polar
3z²-r²	1.658
x²-y²	-2.390
xy	4.074
xz	0.000
yz	0.000

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

	x	y	z
x	7.258	-1.218	0.000
y	-1.218	7.080	0.000
z	0.000	0.000	4.555

<r²> (average value of r²) Å²

<r²>	88.229
(<r²>)^1/2	9.393

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at LSDA/aug-cc-pVTZ

	hartrees
Energy at 0K	-208.197572
Energy at 298.15K	-208.203681
HF Energy	-208.197572
Nuclear repulsion energy	119.898305

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 LSDA/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at LSDA/aug-cc-pVTZ

A	B	C
1.48805	0.14858	0.13867

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at LSDA/aug-cc-pVTZ

	hartrees
Energy at 0K	-208.199991
Energy at 298.15K	-208.206114
HF Energy	-208.199991
Nuclear repulsion energy	122.316149

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 LSDA/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3542	3509	28.07
2	A	3059	3030	0.69
3	A	3029	3000	11.92
4	A	2962	2934	36.13
5	A	2860	2834	97.29
6	A	1767	1751	325.60
7	A	1508	1493	95.02
8	A	1423	1409	9.18
9	A	1416	1403	14.63
10	A	1358	1345	21.09
11	A	1349	1337	3.07
12	A	1203	1192	34.21
13	A	1109	1098	21.96
14	A	1101	1090	0.31
15	A	982	973	29.46
16	A	971	962	0.45
17	A	753	746	0.10
18	A	554	549	44.90
19	A	307	304	54.72
20	A	296	293	16.02
21	A	103	102	0.50

Unscaled Zero Point Vibrational Energy (zpe) 15825.2 cm^-1
Scaled (by 0.9906) Zero Point Vibrational Energy (zpe) 15676.4 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 LSDA/aug-cc-pVTZ

A	B	C
0.66016	0.21184	0.16546

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

Geometric Data calculated at LSDA/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.853	0.439	0.004
O2	1.347	-0.673	-0.000
N3	-0.471	0.658	-0.018
C4	-1.393	-0.442	0.004
H5	1.454	1.376	0.015
H6	-0.809	1.613	0.053
H7	-2.400	-0.074	-0.221
H8	-1.093	-1.180	-0.751
H9	-1.394	-0.941	0.984

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2170	1.3426	2.4135	1.1125	2.0354	3.3016	2.6420	2.8138
O2	1.2170		2.2536	2.7501	2.0515	3.1428	3.8011	2.6026	2.9248
N3	1.3426	2.2536		1.4362	2.0548	1.0151	2.0736	2.0746	2.1011
C4	2.4135	2.7501	1.4362		3.3784	2.1374	1.0954	1.0976	1.0996
H5	1.1125	2.0515	2.0548	3.3784		2.2759	4.1249	3.6885	3.7974
H6	2.0354	3.1428	1.0151	2.1374	2.2759		2.3355	2.9202	2.7809
H7	3.3016	3.8011	2.0736	1.0954	4.1249	2.3355		1.7922	1.7934
H8	2.6420	2.6026	2.0746	1.0976	3.6885	2.9202	1.7922		1.7773
H9	2.8138	2.9248	2.1011	1.0996	3.7974	2.7809	1.7934	1.7773

picture of N-methylformamide state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N3	C4	120.540	C1	N3	H6	118.726
O2	C1	N3	123.312	O2	C1	H5	123.380
N3	C1	H5	113.304	N3	C4	H7	109.244
N3	C4	H8	109.188	N3	C4	H9	111.215
C4	N3	H6	120.396	H7	C4	H8	109.615
H7	C4	H9	109.583	H8	C4	H9	107.973

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.050
2	O	-0.568
3	N	-0.008
4	C	-0.576
5	H	0.404
6	H	0.038
7	H	0.224
8	H	0.312
9	H	0.224

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

	x	y	z	Total
	-2.974	2.560	-0.000	3.924
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.980	2.516	0.000
y	2.516	-22.826	-0.000
z	0.000	-0.000	-25.211

Traceless
	x	y	z
x	-1.961	2.516	0.000
y	2.516	2.769	-0.000
z	0.000	-0.000	-0.808

Polar
3z²-r²	-1.616
x²-y²	-3.154
xy	2.516
xz	0.000
yz	-0.000

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

	x	y	z
x	7.619	-0.029	0.000
y	-0.029	6.490	-0.001
z	0.000	-0.001	4.597

<r²> (average value of r²) Å²

<r²>	77.304
(<r²>)^1/2	8.792

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All results from a given calculation for HCONHCH3 (N-methylformamide)

using model chemistry: LSDA/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

All results from a given calculation for HCONHCH₃ (N-methylformamide)