CCCBDB calculation results Page

using model chemistry: BLYP/aug-cc-pVDZ

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 BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.163638
Energy at 298.15K	-209.169598
HF Energy	-209.163638
Nuclear repulsion energy	117.732970

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3469	16.71
2	A'	3044	3039	13.68
3	A'	2950	2944	58.89
4	A'	2847	2841	89.58
5	A'	1689	1686	465.27
6	A'	1468	1465	14.94
7	A'	1418	1416	0.44
8	A'	1401	1398	5.94
9	A'	1335	1333	9.92
10	A'	1250	1247	97.97
11	A'	1110	1108	31.34
12	A'	969	967	37.61
13	A'	584	583	11.78
14	A'	330	330	7.15
15	A"	3000	2994	26.82
16	A"	1419	1416	5.40
17	A"	1104	1102	0.34
18	A"	976	974	4.41
19	A"	603	602	98.81
20	A"	199	198	0.29
21	A"	98	98	0.39

Unscaled Zero Point Vibrational Energy (zpe) 15633.9 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 15604.2 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 BLYP/aug-cc-pVDZ

A	B	C
1.46243	0.14200	0.13276

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	-0.770	0.000
O2	1.416	-1.253	0.000
N3	0.000	0.575	0.000
C4	-1.345	1.156	0.000
H5	-0.645	-1.399	0.000
H6	0.810	1.196	0.000
H7	-2.083	0.336	0.000
H8	-1.515	1.777	0.900
H9	-1.515	1.777	-0.900

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2340	1.3735	2.5202	1.1201	2.0359	2.6100	3.2438	3.2438
O2	1.2340		2.3126	3.6645	2.0668	2.5233	3.8435	4.3112	4.3112
N3	1.3735	2.3126		1.4650	2.0769	1.0212	2.0970	2.1333	2.1333
C4	2.5202	3.6645	1.4650		2.6492	2.1557	1.1037	1.1066	1.1066
H5	1.1201	2.0668	2.0769	2.6492		2.9758	2.2534	3.4140	3.4140
H6	2.0359	2.5233	1.0212	2.1557	2.9758		3.0190	2.5604	2.5604
H7	2.6100	3.8435	2.0970	1.1037	2.2534	3.0190		1.7917	1.7917
H8	3.2438	4.3112	2.1333	1.1066	3.4140	2.5604	1.7917		1.7996
H9	3.2438	4.3112	2.1333	1.1066	3.4140	2.5604	1.7917	1.7996

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	125.174	C1	N3	H6	115.668
O2	C1	N3	124.882	O2	C1	H5	122.722
N3	C1	H5	112.396	N3	C4	H7	108.631
N3	C4	H8	111.342	N3	C4	H9	111.342
C4	N3	H6	119.158	H7	C4	H8	108.313
H7	C4	H9	108.313	H8	C4	H9	108.804

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.779
2	O	-0.445
3	N	0.153
4	C	1.191
5	H	-0.431
6	H	-0.255
7	H	-0.362
8	H	-0.316
9	H	-0.316

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

	x	y	z	Total
	-3.160	2.906	0.000	4.293
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.616	4.173	0.000
y	4.173	-25.224	0.000
z	0.000	0.000	-25.428

Traceless
	x	y	z
x	-2.290	4.173	0.000
y	4.173	1.298	0.000
z	0.000	0.000	0.992

Polar
3z²-r²	1.984
x²-y²	-2.392
xy	4.173
xz	0.000
yz	0.000

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

	x	y	z
x	7.367	-1.332	0.000
y	-1.332	7.295	0.000
z	0.000	0.000	4.589

<r²> (average value of r²) Å²

<r²>	91.560
(<r²>)^1/2	9.569

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.163638
Energy at 298.15K	-209.169598
HF Energy	-209.163638
Nuclear repulsion energy	117.732970

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 BLYP/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at BLYP/aug-cc-pVDZ

A	B	C
1.46243	0.14200	0.13276

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.164908
Energy at 298.15K
HF Energy	-209.164908
Nuclear repulsion energy	120.166692

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 BLYP/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at BLYP/aug-cc-pVDZ

A	B	C
1.46243	0.14200	0.13276

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.877	0.441	0.001
O2	-1.403	-0.678	-0.000
N3	0.476	0.656	-0.001
C4	1.452	-0.443	0.000
H5	-1.466	1.392	-0.000
H6	0.804	1.620	0.007
H7	1.248	-1.135	-0.836
H8	2.462	-0.018	-0.112
H9	1.399	-1.018	0.943

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2365	1.3700	2.4911	1.1186	2.0536	2.7751	3.3726	2.8633
O2	1.2365		2.3049	2.8652	2.0706	3.1867	2.8177	3.9234	2.9768
N3	1.3700	2.3049		1.4702	2.0766	1.0180	2.1221	2.1007	2.1326
C4	2.4911	2.8652	1.4702		3.4470	2.1621	1.1044	1.1018	1.1058
H5	1.1186	2.0706	2.0766	3.4470		2.2820	3.8015	4.1752	3.8611
H6	2.0536	3.1867	1.0180	2.1621	2.2820		2.9152	2.3335	2.8616
H7	2.7751	2.8177	2.1221	1.1044	3.8015	2.9152		1.8016	1.7894
H8	3.3726	3.9234	2.1007	1.1018	4.1752	2.3335	1.8016		1.8012
H9	2.8633	2.9768	2.1326	1.1058	3.8611	2.8616	1.7894	1.8012

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	122.550	C1	N3	H6	117.878
O2	C1	N3	124.252	O2	C1	H5	123.021
N3	C1	H5	112.727	N3	C4	H7	110.218
N3	C4	H8	108.680	N3	C4	H9	110.973
C4	N3	H6	119.569	H7	C4	H8	109.495
H7	C4	H9	108.111	H8	C4	H9	109.346

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.679
2	O	-0.432
3	N	0.166
4	C	1.195
5	H	-0.395
6	H	-0.224
7	H	-0.264
8	H	-0.440
9	H	-0.285

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

	x	y	z	Total
	3.042	2.525	-0.173	3.958
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.054	-2.703	-0.100
y	-2.703	-23.548	-0.322
z	-0.100	-0.322	-25.499

Traceless
	x	y	z
x	-1.531	-2.703	-0.100
y	-2.703	2.229	-0.322
z	-0.100	-0.322	-0.698

Polar
3z²-r²	-1.397
x²-y²	-2.506
xy	-2.703
xz	-0.100
yz	-0.322

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

	x	y	z
x	7.367	-1.332	0.000
y	-1.332	7.295	0.000
z	0.000	0.000	4.589

<r²> (average value of r²) Å²

<r²>	79.987
(<r²>)^1/2	8.944

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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