CCCBDB calculation results Page

using model chemistry: BLYP/6-31G(2df,p)

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(2df,p)

	hartrees
Energy at 0K	-209.144697
Energy at 298.15K	-209.150678
HF Energy	-209.144697
Nuclear repulsion energy	118.191085

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3497	3478	12.78
2	A'	3038	3022	14.90
3	A'	2944	2928	57.76
4	A'	2815	2800	98.04
5	A'	1750	1741	357.12
6	A'	1491	1482	11.31
7	A'	1434	1426	0.03
8	A'	1423	1415	12.11
9	A'	1364	1356	10.30
10	A'	1256	1249	85.15
11	A'	1119	1113	35.58
12	A'	976	970	39.18
13	A'	589	586	12.23
14	A'	331	329	7.22
15	A"	2989	2972	32.93
16	A"	1444	1436	3.87
17	A"	1121	1115	0.26
18	A"	1001	995	0.77
19	A"	597	594	91.74
20	A"	202	201	0.93
21	A"	106	106	0.48

Unscaled Zero Point Vibrational Energy (zpe) 15742.5 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15655.9 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 BLYP/6-31G(2df,p)

A	B	C
1.47564	0.14296	0.13368

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	-0.769	0.000
O2	1.410	-1.249	0.000
N3	0.000	0.574	0.000
C4	-1.340	1.150	0.000
H5	-0.651	-1.381	0.000
H6	0.806	1.197	0.000
H7	-2.073	0.330	0.000
H8	-1.519	1.770	0.895
H9	-1.519	1.770	-0.895

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2231	1.3733	2.5148	1.1188	2.0331	2.6020	3.2409	3.2409
O2	1.2231		2.3055	3.6498	2.0655	2.5195	3.8246	4.3011	4.3011
N3	1.3733	2.3055		1.4583	2.0607	1.0182	2.0875	2.1304	2.1304
C4	2.5148	3.6498	1.4583		2.6228	2.1464	1.1002	1.1034	1.1034
H5	1.1188	2.0655	2.0607	2.6228		2.9606	2.2244	3.3884	3.3884
H6	2.0331	2.5195	1.0182	2.1464	2.9606		3.0068	2.5567	2.5567
H7	2.6020	3.8246	2.0875	1.1002	2.2244	3.0068		1.7837	1.7837
H8	3.2409	4.3011	2.1304	1.1034	3.3884	2.5567	1.7837		1.7901
H9	3.2409	4.3011	2.1304	1.1034	3.3884	2.5567	1.7837	1.7901

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	125.250	C1	N3	H6	115.663
O2	C1	N3	125.138	O2	C1	H5	123.708
N3	C1	H5	111.154	N3	C4	H7	108.541
N3	C4	H8	111.785	N3	C4	H9	111.785
C4	N3	H6	119.087	H7	C4	H8	108.085
H7	C4	H9	108.085	H8	C4	H9	108.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.120
2	O	-0.288
3	N	-0.178
4	C	-0.303
5	H	0.048
6	H	0.229
7	H	0.132
8	H	0.120
9	H	0.120

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

	x	y	z	Total
	-2.662	2.694	0.000	3.788
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.028	3.655	0.000
y	3.655	-24.208	0.000
z	0.000	0.000	-24.404

Traceless
	x	y	z
x	-1.722	3.655	0.000
y	3.655	1.008	0.000
z	0.000	0.000	0.714

Polar
3z²-r²	1.429
x²-y²	-1.820
xy	3.655
xz	0.000
yz	0.000

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

	x	y	z
x	5.923	-1.129	0.000
y	-1.129	6.100	0.000
z	0.000	0.000	3.388

<r²> (average value of r²) Å²

<r²>	90.295
(<r²>)^1/2	9.502

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-209.144697
Energy at 298.15K	-209.150678
HF Energy	-209.144697
Nuclear repulsion energy	118.191085

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(2df,p)

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G(2df,p)

A	B	C
1.47564	0.14296	0.13368

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

Geometric Data calculated at BLYP/6-31G(2df,p)

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(2df,p)

	hartrees
Energy at 0K	-209.146066
Energy at 298.15K	-209.152040
HF Energy	-209.146066
Nuclear repulsion energy	120.331690

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3522	3502	10.38
2	A	3075	3058	1.67
3	A	3001	2985	31.82
4	A	2954	2938	47.90
5	A	2832	2816	125.13
6	A	1739	1729	247.82
7	A	1503	1495	47.07
8	A	1461	1453	4.51
9	A	1446	1438	44.56
10	A	1397	1390	19.79
11	A	1387	1379	0.57
12	A	1173	1166	80.70
13	A	1126	1120	21.33
14	A	1124	1117	0.63
15	A	977	972	0.06
16	A	922	917	12.93
17	A	745	741	0.10
18	A	527	525	34.88
19	A	288	286	12.05
20	A	248	247	55.35
21	A	89	88	0.01

Unscaled Zero Point Vibrational Energy (zpe) 15766.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15679.7 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 BLYP/6-31G(2df,p)

A	B	C
0.65642	0.19996	0.15791

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.874	0.438	0.005
O2	1.393	-0.676	-0.000
N3	-0.475	0.660	-0.019
C4	-1.440	-0.443	0.004
H5	1.458	1.387	0.016
H6	-0.809	1.616	0.055
H7	-2.442	-0.051	-0.217
H8	-1.167	-1.190	-0.754
H9	-1.459	-0.948	0.984

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2291	1.3672	2.4759	1.1147	2.0550	3.3588	2.7182	2.8848
O2	1.2291		2.2972	2.8432	2.0641	3.1792	3.8918	2.7177	3.0299
N3	1.3672	2.2972		1.4660	2.0657	1.0149	2.1008	2.1073	2.1359
C4	2.4759	2.8432	1.4660		3.4278	2.1536	1.0981	1.0991	1.1025
H5	1.1147	2.0641	2.0657	3.4278		2.2796	4.1633	3.7580	3.8602
H6	2.0550	3.1792	1.0149	2.1536	2.2796		2.3487	2.9415	2.8031
H7	3.3588	3.8918	2.1008	1.0981	4.1633	2.3487		1.7920	1.7925
H8	2.7182	2.7177	2.1073	1.0991	3.7580	2.9415	1.7920		1.7792
H9	2.8848	3.0299	2.1359	1.1025	3.8602	2.8031	1.7925	1.7792

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	121.791	C1	N3	H6	118.483
O2	C1	N3	124.361	O2	C1	H5	123.366
N3	C1	H5	112.267	N3	C4	H7	109.195
N3	C4	H8	109.651	N3	C4	H9	111.743
C4	N3	H6	119.353	H7	C4	H8	109.294
H7	C4	H9	109.089	H8	C4	H9	107.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.124
2	O	-0.281
3	N	-0.201
4	C	-0.307
5	H	0.052
6	H	0.226
7	H	0.115
8	H	0.157
9	H	0.115

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

	x	y	z	Total
	-2.779	2.318	-0.002	3.619
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.334	2.101	0.001
y	2.101	-22.156	-0.003
z	0.001	-0.003	-24.419

Traceless
	x	y	z
x	-2.046	2.101	0.001
y	2.101	2.720	-0.003
z	0.001	-0.003	-0.674

Polar
3z²-r²	-1.348
x²-y²	-3.177
xy	2.101
xz	0.001
yz	-0.003

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

	x	y	z
x	6.554	0.023	-0.001
y	0.023	5.276	-0.001
z	-0.001	-0.001	3.370

<r²> (average value of r²) Å²

<r²>	79.622
(<r²>)^1/2	8.923

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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