CCCBDB calculation results Page

using model chemistry: BLYP/6-31G**

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/6-31G**

	hartrees
Energy at 0K	-209.135311
Energy at 298.15K	-209.141267
HF Energy	-209.135311
Nuclear repulsion energy	117.878555

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3471	11.75
2	A'	3051	3027	16.88
3	A'	2954	2931	59.60
4	A'	2835	2813	103.35
5	A'	1749	1736	358.47
6	A'	1501	1490	12.20
7	A'	1438	1427	0.12
8	A'	1433	1422	13.80
9	A'	1363	1352	11.96
10	A'	1254	1244	81.30
11	A'	1119	1111	39.40
12	A'	977	969	39.93
13	A'	588	584	13.20
14	A'	331	329	7.41
15	A"	3002	2979	36.94
16	A"	1457	1446	4.55
17	A"	1119	1110	0.16
18	A"	992	984	0.80
19	A"	598	594	110.80
20	A"	201	199	1.36
21	A"	98	97	1.06

Unscaled Zero Point Vibrational Energy (zpe) 15778.9 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 15657.4 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 BLYP/6-31G**

A	B	C
1.47150	0.14216	0.13294

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	-0.772	0.000
O2	1.412	-1.256	0.000
N3	0.000	0.574	0.000
C4	-1.340	1.159	0.000
H5	-0.654	-1.387	0.000
H6	0.813	1.191	0.000
H7	-2.078	0.343	0.000
H8	-1.515	1.779	0.896
H9	-1.515	1.779	-0.896

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2305	1.3755	2.5208	1.1187	2.0334	2.6089	3.2460	3.2460
O2	1.2305		2.3119	3.6611	2.0702	2.5187	3.8388	4.3109	4.3109
N3	1.3755	2.3119		1.4615	2.0672	1.0202	2.0905	2.1329	2.1329
C4	2.5208	3.6611	1.4615		2.6362	2.1530	1.1002	1.1035	1.1035
H5	1.1187	2.0702	2.0672	2.6362		2.9654	2.2403	3.4010	3.4010
H6	2.0334	2.5187	1.0202	2.1530	2.9654		3.0126	2.5632	2.5632
H7	2.6089	3.8388	2.0905	1.1002	2.2403	3.0126		1.7836	1.7836
H8	3.2460	4.3109	2.1329	1.1035	3.4010	2.5632	1.7836		1.7910
H9	3.2460	4.3109	2.1329	1.1035	3.4010	2.5632	1.7836	1.7910

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	125.355	C1	N3	H6	115.360
O2	C1	N3	124.944	O2	C1	H5	123.515
N3	C1	H5	111.540	N3	C4	H7	108.565
N3	C4	H8	111.757	N3	C4	H9	111.757
C4	N3	H6	119.285	H7	C4	H8	108.069
H7	C4	H9	108.069	H8	C4	H9	108.493

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.372
2	O	-0.438
3	N	-0.410
4	C	-0.159
5	H	0.041
6	H	0.245
7	H	0.120
8	H	0.114
9	H	0.114

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

	x	y	z	Total
	-2.748	2.755	0.000	3.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.920	3.670	0.000
y	3.670	-24.221	0.000
z	0.000	0.000	-24.529

Traceless
	x	y	z
x	-1.545	3.670	0.000
y	3.670	1.003	0.000
z	0.000	0.000	0.541

Polar
3z²-r²	1.083
x²-y²	-1.699
xy	3.670
xz	0.000
yz	0.000

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

	x	y	z
x	5.754	-1.151	0.000
y	-1.151	5.932	0.000
z	0.000	0.000	3.052

<r²> (average value of r²) Å²

<r²>	90.695
(<r²>)^1/2	9.523

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-209.135311
Energy at 298.15K	-209.141267
HF Energy	-209.135311
Nuclear repulsion energy	117.878555

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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G**

A	B	C
1.47150	0.14216	0.13294

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

Geometric Data calculated at BLYP/6-31G**

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/6-31G**

	hartrees
Energy at 0K	-209.136700
Energy at 298.15K	-209.142657
HF Energy	-209.136700
Nuclear repulsion energy	120.052327

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3519	3492	9.05
2	A	3087	3064	1.93
3	A	3014	2991	36.24
4	A	2964	2941	49.12
5	A	2850	2828	132.86
6	A	1739	1725	250.90
7	A	1511	1500	45.05
8	A	1476	1464	5.87
9	A	1457	1446	52.11
10	A	1405	1394	19.19
11	A	1389	1378	3.15
12	A	1172	1163	83.51
13	A	1126	1117	20.57
14	A	1123	1115	0.52
15	A	970	962	0.18
16	A	925	918	13.16
17	A	745	739	0.05
18	A	525	521	40.76
19	A	290	288	12.60
20	A	247	246	67.02
21	A	83	82	0.27

Unscaled Zero Point Vibrational Energy (zpe) 15807.8 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 15686.1 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/6-31G**

A	B	C
0.65184	0.19935	0.15728

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.873	0.441	0.005
O2	1.399	-0.677	-0.000
N3	-0.479	0.662	-0.020
C4	-1.442	-0.446	0.005
H5	1.459	1.390	0.016
H6	-0.815	1.620	0.057
H7	-2.446	-0.058	-0.216
H8	-1.167	-1.192	-0.755
H9	-1.458	-0.951	0.984

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2349	1.3706	2.4789	1.1160	2.0596	3.3635	2.7210	2.8867
O2	1.2349		2.3066	2.8502	2.0681	3.1901	3.9000	2.7236	3.0346
N3	1.3706	2.3066		1.4680	2.0707	1.0175	2.1037	2.1095	2.1381
C4	2.4789	2.8502	1.4680		3.4331	2.1592	1.0983	1.0993	1.1028
H5	1.1160	2.0681	2.0707	3.4331		2.2855	4.1713	3.7627	3.8641
H6	2.0596	3.1901	1.0175	2.1592	2.2855		2.3561	2.9473	2.8081
H7	3.3635	3.9000	2.1037	1.0983	4.1713	2.3561		1.7915	1.7925
H8	2.7210	2.7236	2.1095	1.0993	3.7627	2.9473	1.7915		1.7795
H9	2.8867	3.0346	2.1381	1.1028	3.8641	2.8081	1.7925	1.7795

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	121.653	C1	N3	H6	118.436
O2	C1	N3	124.492	O2	C1	H5	123.139
N3	C1	H5	112.364	N3	C4	H7	109.268
N3	C4	H8	109.673	N3	C4	H9	111.760
C4	N3	H6	119.516	H7	C4	H8	109.220
H7	C4	H9	109.052	H8	C4	H9	107.826

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.372
2	O	-0.436
3	N	-0.421
4	C	-0.162
5	H	0.044
6	H	0.237
7	H	0.109
8	H	0.149
9	H	0.109

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

	x	y	z	Total
	-2.851	2.354	-0.002	3.697
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.306	2.214	0.001
y	2.214	-22.054	-0.003
z	0.001	-0.003	-24.542

Traceless
	x	y	z
x	-2.008	2.214	0.001
y	2.214	2.870	-0.003
z	0.001	-0.003	-0.863

Polar
3z²-r²	-1.726
x²-y²	-3.252
xy	2.214
xz	0.001
yz	-0.003

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

	x	y	z
x	6.341	-0.068	0.000
y	-0.068	5.139	-0.000
z	0.000	-0.000	3.036

<r²> (average value of r²) Å²

<r²>	79.858
(<r²>)^1/2	8.936

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

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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