CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-209.217588
Energy at 298.15K	-209.223648
HF Energy	-209.217588
Nuclear repulsion energy	119.266049

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3612	3485	22.70
2	A'	3118	3009	14.58
3	A'	3022	2916	53.52
4	A'	2916	2814	86.76
5	A'	1825	1761	423.38
6	A'	1533	1479	14.81
7	A'	1484	1432	5.72
8	A'	1468	1417	12.10
9	A'	1405	1356	11.03
10	A'	1303	1257	100.19
11	A'	1166	1125	30.72
12	A'	1011	976	41.90
13	A'	612	591	13.97
14	A'	343	331	7.86
15	A"	3073	2966	30.26
16	A"	1482	1430	4.61
17	A"	1155	1115	0.38
18	A"	1049	1012	0.13
19	A"	617	595	104.53
20	A"	204	197	0.75
21	A"	107	103	0.41

Unscaled Zero Point Vibrational Energy (zpe) 16251.8 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15683.0 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 B3LYP/6-31G(2df,p)

A	B	C
1.49672	0.14576	0.13625

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.286	-0.760	0.000
O2	1.400	-1.233	0.000
N3	0.000	0.570	0.000
C4	-1.332	1.134	0.000
H5	-0.638	-1.376	0.000
H6	0.798	1.189	0.000
H7	-2.059	0.318	0.000
H8	-1.513	1.749	0.889
H9	-1.513	1.749	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2107	1.3600	2.4902	1.1104	2.0148	2.5801	3.2122	3.2122
O2	1.2107		2.2824	3.6142	2.0434	2.4951	3.7904	4.2621	4.2621
N3	1.3600	2.2824		1.4460	2.0476	1.0099	2.0743	2.1141	2.1141
C4	2.4902	3.6142	1.4460		2.6035	2.1304	1.0934	1.0962	1.0962
H5	1.1104	2.0434	2.0476	2.6035		2.9393	2.2102	3.3641	3.3641
H6	2.0148	2.4951	1.0099	2.1304	2.9393		2.9869	2.5389	2.5389
H7	2.5801	3.7904	2.0743	1.0934	2.2102	2.9869		1.7710	1.7710
H8	3.2122	4.2621	2.1141	1.0962	3.3641	2.5389	1.7710		1.7784
H9	3.2122	4.2621	2.1141	1.0962	3.3641	2.5389	1.7710	1.7784

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	125.076	C1	N3	H6	115.666
O2	C1	N3	125.113	O2	C1	H5	123.321
N3	C1	H5	111.566	N3	C4	H7	108.747
N3	C4	H8	111.793	N3	C4	H9	111.793
C4	N3	H6	119.258	H7	C4	H8	107.970
H7	C4	H9	107.970	H8	C4	H9	108.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.159
2	O	-0.327
3	N	-0.238
4	C	-0.323
5	H	0.066
6	H	0.251
7	H	0.144
8	H	0.134
9	H	0.134

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

	x	y	z	Total
	-2.802	2.694	0.000	3.887
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.032	3.841	0.000
y	3.841	-24.069	0.000
z	0.000	0.000	-24.310

Traceless
	x	y	z
x	-1.843	3.841	0.000
y	3.841	1.102	0.000
z	0.000	0.000	0.741

Polar
3z²-r²	1.481
x²-y²	-1.963
xy	3.841
xz	0.000
yz	0.000

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

	x	y	z
x	5.664	-1.042	0.000
y	-1.042	5.786	0.000
z	0.000	0.000	3.331

<r²> (average value of r²) Å²

<r²>	88.873
(<r²>)^1/2	9.427

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-209.217588
Energy at 298.15K	-209.223648
HF Energy	-209.217588
Nuclear repulsion energy	119.266049

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 B3LYP/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G(2df,p)

A	B	C
1.49672	0.14576	0.13625

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

Geometric Data calculated at B3LYP/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 B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-209.219074
Energy at 298.15K	-209.225130
HF Energy	-209.219074
Nuclear repulsion energy	121.418157

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3643	3516	21.62
2	A	3155	3045	0.93
3	A	3083	2975	29.87
4	A	3031	2925	44.85
5	A	2934	2831	112.73
6	A	1812	1748	293.27
7	A	1554	1500	78.48
8	A	1499	1447	5.43
9	A	1491	1439	41.38
10	A	1440	1390	19.79
11	A	1430	1380	0.48
12	A	1223	1180	81.71
13	A	1161	1121	21.57
14	A	1157	1117	0.70
15	A	1029	993	0.48
16	A	961	928	16.00
17	A	770	743	0.45
18	A	539	520	38.96
19	A	299	288	13.10
20	A	264	255	62.62
21	A	82	79	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16279.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15709.4 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 B3LYP/6-31G(2df,p)

A	B	C
0.66690	0.20394	0.16095

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.434	0.004
O2	1.373	-0.672	-0.000
N3	-0.469	0.658	-0.020
C4	-1.424	-0.439	0.005
H5	1.456	1.369	0.018
H6	-0.799	1.605	0.056
H7	-2.421	-0.050	-0.215
H8	-1.151	-1.179	-0.750
H9	-1.440	-0.939	0.979

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2165	1.3545	2.4514	1.1058	2.0371	3.3297	2.6909	2.8556
O2	1.2165		2.2725	2.8075	2.0430	3.1481	3.8505	2.6817	2.9908
N3	1.3545	2.2725		1.4546	2.0527	1.0063	2.0850	2.0913	2.1190
C4	2.4514	2.8075	1.4546		3.4009	2.1385	1.0915	1.0923	1.0954
H5	1.1058	2.0430	2.0527	3.4009		2.2678	4.1348	3.7256	3.8261
H6	2.0371	3.1481	1.0063	2.1385	2.2678		2.3334	2.9206	2.7816
H7	3.3297	3.8505	2.0850	1.0915	4.1348	2.3334		1.7814	1.7823
H8	2.6909	2.6817	2.0913	1.0923	3.7256	2.9206	1.7814		1.7697
H9	2.8556	2.9908	2.1190	1.0954	3.8261	2.7816	1.7823	1.7697

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	121.500	C1	N3	H6	118.539
O2	C1	N3	124.140	O2	C1	H5	123.155
N3	C1	H5	112.702	N3	C4	H7	109.124
N3	C4	H8	109.577	N3	C4	H9	111.626
C4	N3	H6	119.567	H7	C4	H8	109.322
H7	C4	H9	109.174	H8	C4	H9	107.985

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.160
2	O	-0.320
3	N	-0.262
4	C	-0.328
5	H	0.072
6	H	0.248
7	H	0.128
8	H	0.173
9	H	0.128

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

	x	y	z	Total
	-2.780	2.453	0.000	3.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.251	2.302	0.000
y	2.302	-21.937	0.000
z	0.000	0.000	-24.329

Traceless
	x	y	z
x	-2.118	2.302	0.000
y	2.302	2.853	0.000
z	0.000	0.000	-0.735

Polar
3z²-r²	-1.470
x²-y²	-3.314
xy	2.302
xz	0.000
yz	0.000

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

	x	y	z
x	6.209	-0.009	0.000
y	-0.009	5.047	0.000
z	0.000	0.000	3.316

<r²> (average value of r²) Å²

<r²>	78.359
(<r²>)^1/2	8.852

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

using model chemistry: B3LYP/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)