CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-209.116316
Energy at 298.15K	-209.122375
HF Energy	-208.861829
Nuclear repulsion energy	119.407321

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3476	28.86
2	A'	3141	3014	14.69
3	A'	3050	2926	51.77
4	A'	2962	2842	83.62
5	A'	1786	1714	449.21
6	A'	1547	1484	14.22
7	A'	1489	1428	5.04
8	A'	1478	1418	9.04
9	A'	1406	1349	12.59
10	A'	1310	1257	109.61
11	A'	1171	1123	33.08
12	A'	1016	975	41.29
13	A'	613	588	12.75
14	A'	345	331	7.78
15	A"	3106	2980	26.47
16	A"	1501	1440	5.32
17	A"	1162	1115	0.48
18	A"	1046	1003	1.61
19	A"	617	592	108.34
20	A"	201	193	0.64
21	A"	99	95	0.57

Unscaled Zero Point Vibrational Energy (zpe) 16333.9 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15670.8 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 B2PLYP/cc-pVTZ

A	B	C
1.49995	0.14612	0.13656

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.755	0.000
O2	1.403	-1.229	0.000
N3	0.000	0.571	0.000
C4	-1.335	1.127	0.000
H5	-0.628	-1.374	0.000
H6	0.795	1.189	0.000
H7	-2.053	0.310	0.000
H8	-1.516	1.736	0.886
H9	-1.516	1.736	-0.886

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2145	1.3565	2.4831	1.1030	2.0103	2.5684	3.1983	3.1983
O2	1.2145		2.2824	3.6121	2.0358	2.4936	3.7826	4.2535	4.2535
N3	1.3565	2.2824		1.4461	2.0448	1.0073	2.0692	2.1066	2.1066
C4	2.4831	3.6121	1.4461		2.5998	2.1313	1.0875	1.0895	1.0895
H5	1.1030	2.0358	2.0448	2.5998		2.9325	2.2063	3.3536	3.3536
H6	2.0103	2.4936	1.0073	2.1313	2.9325		2.9806	2.5346	2.5346
H7	2.5684	3.7826	2.0692	1.0875	2.2063	2.9806		1.7620	1.7620
H8	3.1983	4.2535	2.1066	1.0895	3.3536	2.5346	1.7620		1.7710
H9	3.1983	4.2535	2.1066	1.0895	3.3536	2.5346	1.7620	1.7710

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	124.714	C1	N3	H6	115.738
O2	C1	N3	125.092	O2	C1	H5	122.838
N3	C1	H5	112.070	N3	C4	H7	108.682
N3	C4	H8	111.584	N3	C4	H9	111.584
C4	N3	H6	119.548	H7	C4	H8	108.069
H7	C4	H9	108.069	H8	C4	H9	108.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.122
2	O	-0.325
3	N	-0.119
4	C	-0.198
5	H	0.041
6	H	0.161
7	H	0.104
8	H	0.107
9	H	0.107

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

	x	y	z	Total
	-3.054	2.776	0.000	4.127
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.695	4.012	0.000
y	4.012	-24.556	0.000
z	0.000	0.000	-24.899

Traceless
	x	y	z
x	-1.968	4.012	0.000
y	4.012	1.241	0.000
z	0.000	0.000	0.727

Polar
3z²-r²	1.454
x²-y²	-2.139
xy	4.012
xz	0.000
yz	0.000

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

	x	y	z
x	6.138	-1.119	0.000
y	-1.119	6.143	0.000
z	0.000	0.000	3.742

<r²> (average value of r²) Å²

<r²>	89.018
(<r²>)^1/2	9.435

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-209.116316
Energy at 298.15K	-209.122375
HF Energy	-208.861829
Nuclear repulsion energy	119.407321

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 B2PLYP/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/cc-pVTZ

A	B	C
1.49995	0.14612	0.13656

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

Geometric Data calculated at B2PLYP/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 B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-209.118048
Energy at 298.15K	-209.124074
HF Energy	-208.863348
Nuclear repulsion energy	121.552035

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3660	3511	27.73
2	A	3172	3043	0.71
3	A	3114	2988	26.90
4	A	3057	2933	43.50
5	A	2977	2856	109.67
6	A	1775	1703	309.16
7	A	1566	1503	85.47
8	A	1518	1456	6.24
9	A	1507	1446	38.84
10	A	1452	1393	19.87
11	A	1427	1369	6.16
12	A	1227	1177	82.95
13	A	1168	1120	18.23
14	A	1165	1118	1.07
15	A	1028	987	0.01
16	A	963	923	18.14
17	A	770	738	0.65
18	A	537	516	38.11
19	A	298	286	13.36
20	A	259	248	69.14
21	A	63	60	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16351.2 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15687.3 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 B2PLYP/cc-pVTZ

A	B	C
0.66760	0.20438	0.16122

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.436	0.004
O2	1.374	-0.671	-0.000
N3	-0.471	0.657	-0.020
C4	-1.422	-0.441	0.005
H5	1.451	1.364	0.019
H6	-0.797	1.603	0.058
H7	-2.414	-0.054	-0.210
H8	-1.151	-1.175	-0.749
H9	-1.432	-0.938	0.974

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2191	1.3526	2.4475	1.0993	2.0302	3.3199	2.6867	2.8452
O2	1.2191		2.2736	2.8058	2.0369	3.1447	3.8435	2.6819	2.9823
N3	1.3526	2.2736		1.4528	2.0486	1.0035	2.0773	2.0858	2.1110
C4	2.4475	2.8058	1.4528		3.3933	2.1377	1.0858	1.0864	1.0892
H5	1.0993	2.0369	2.0486	3.3933		2.2614	4.1232	3.7163	3.8112
H6	2.0302	3.1447	1.0035	2.1377	2.2614		2.3302	2.9145	2.7743
H7	3.3199	3.8435	2.0773	1.0858	4.1232	2.3302		1.7722	1.7740
H8	2.6867	2.6819	2.0858	1.0864	3.7163	2.9145	1.7722		1.7613
H9	2.8452	2.9823	2.1110	1.0892	3.8112	2.7743	1.7740	1.7613

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	121.443	C1	N3	H6	118.262
O2	C1	N3	124.205	O2	C1	H5	122.860
N3	C1	H5	112.934	N3	C4	H7	108.970
N3	C4	H8	109.612	N3	C4	H9	111.489
C4	N3	H6	119.875	H7	C4	H8	109.341
H7	C4	H9	109.301	H8	C4	H9	108.100

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.132
2	O	-0.340
3	N	-0.143
4	C	-0.215
5	H	0.058
6	H	0.162
7	H	0.106
8	H	0.134
9	H	0.106

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

	x	y	z	Total
	-2.907	2.558	-0.000	3.872
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.807	2.605	0.000
y	2.605	-22.427	-0.001
z	0.000	-0.001	-24.924

Traceless
	x	y	z
x	-2.131	2.605	0.000
y	2.605	2.938	-0.001
z	0.000	-0.001	-0.807

Polar
3z²-r²	-1.613
x²-y²	-3.379
xy	2.605
xz	0.000
yz	-0.001

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

	x	y	z
x	6.576	-0.088	0.000
y	-0.088	5.490	0.000
z	0.000	0.000	3.738

<r²> (average value of r²) Å²

<r²>	78.546
(<r²>)^1/2	8.863

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

using model chemistry: B2PLYP/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)