CCCBDB calculation results Page

using model chemistry: HF/daug-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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-208.045897
Energy at 298.15K	-208.052028
HF Energy	-208.045897
Nuclear repulsion energy	120.673409

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3841	3474	41.30
2	A'	3251	2941	27.58
3	A'	3169	2866	66.54
4	A'	3142	2842	56.66
5	A'	1936	1752	689.50
6	A'	1659	1501	24.51
7	A'	1621	1466	7.25
8	A'	1600	1447	7.22
9	A'	1522	1377	9.40
10	A'	1398	1265	193.32
11	A'	1257	1137	51.70
12	A'	1085	981	46.54
13	A'	658	595	16.53
14	A'	374	338	9.62
15	A"	3215	2909	37.51
16	A"	1604	1451	5.63
17	A"	1250	1131	1.66
18	A"	1173	1061	0.02
19	A"	641	580	139.26
20	A"	195	177	0.14
21	A"	77	70	0.85

Unscaled Zero Point Vibrational Energy (zpe) 17333.3 cm^-1
Scaled (by 0.9046) 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 HF/daug-cc-pVTZ

A	B	C
1.52995	0.14899	0.13927

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.291	-0.750	0.000
O2	1.391	-1.205	0.000
N3	0.000	0.561	0.000
C4	-1.332	1.112	0.000
H5	-0.596	-1.385	0.000
H6	0.779	1.177	0.000
H7	-2.052	0.306	0.000
H8	-1.507	1.719	0.880
H9	-1.507	1.719	-0.880

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1904	1.3428	2.4698	1.0915	1.9878	2.5697	3.1782	3.1782
O2	1.1904		2.2485	3.5754	1.9951	2.4602	3.7597	4.2100	4.2100
N3	1.3428	2.2485		1.4411	2.0358	0.9930	2.0674	2.0942	2.0942
C4	2.4698	3.5754	1.4411		2.6036	2.1114	1.0807	1.0829	1.0829
H5	1.0915	1.9951	2.0358	2.6036		2.9083	2.2316	3.3526	3.3526
H6	1.9878	2.4602	0.9930	2.1114	2.9083		2.9613	2.5085	2.5085
H7	2.5697	3.7597	2.0674	1.0807	2.2316	2.9613		1.7508	1.7508
H8	3.1782	4.2100	2.0942	1.0829	3.3526	2.5085	1.7508		1.7593
H9	3.1782	4.2100	2.0942	1.0829	3.3526	2.5085	1.7508	1.7593

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	125.000	C1	N3	H6	115.831
O2	C1	N3	125.035	O2	C1	H5	121.864
N3	C1	H5	113.101	N3	C4	H7	109.297
N3	C4	H8	111.347	N3	C4	H9	111.347
C4	N3	H6	119.169	H7	C4	H8	108.043
H7	C4	H9	108.043	H8	C4	H9	108.652

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.298
2	O	-1.296
3	N	-0.558
4	C	-1.621
5	H	1.434
6	H	0.377
7	H	0.663
8	H	0.649
9	H	0.649

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

	x	y	z	Total
	-3.471	2.753	0.000	4.430
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.332	4.646	0.000
y	4.646	-24.501	0.000
z	0.000	0.000	-24.811

Traceless
	x	y	z
x	-2.676	4.646	0.000
y	4.646	1.570	0.000
z	0.000	0.000	1.106

Polar
3z²-r²	2.212
x²-y²	-2.831
xy	4.646
xz	0.000
yz	0.000

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

	x	y	z
x	5.990	-0.967	0.000
y	-0.967	5.838	0.000
z	0.000	0.000	4.065

<r²> (average value of r²) Å²

<r²>	87.774
(<r²>)^1/2	9.369

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-208.045897
Energy at 298.15K	-208.052028
HF Energy	-208.045897
Nuclear repulsion energy	120.673409

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 HF/daug-cc-pVTZ

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

A	B	C
1.52995	0.14899	0.13927

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

Geometric Data calculated at HF/daug-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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-208.047830
Energy at 298.15K	-208.053853
HF Energy	-208.047830
Nuclear repulsion energy	122.928363

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3892	3520	47.90
2	A	3259	2948	26.03
3	A	3241	2931	28.20
4	A	3182	2879	34.03
5	A	3146	2846	97.37
6	A	1928	1744	459.01
7	A	1674	1514	207.02
8	A	1630	1474	9.10
9	A	1599	1447	7.91
10	A	1585	1434	16.16
11	A	1542	1395	12.15
12	A	1332	1205	95.32
13	A	1272	1150	11.58
14	A	1255	1135	0.13
15	A	1169	1058	1.37
16	A	1018	921	19.81
17	A	833	754	9.45
18	A	498	450	16.99
19	A	289	262	12.73
20	A	247	224	96.66
21	A	50	45	10.01

Unscaled Zero Point Vibrational Energy (zpe) 17319.8 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 15667.5 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 HF/daug-cc-pVTZ

A	B	C
0.67412	0.21123	0.16573

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.864	0.418	0.000
O2	1.368	-0.661	-0.000
N3	-0.458	0.646	0.000
C4	-1.427	-0.428	-0.000
H5	1.455	1.335	-0.000
H6	-0.770	1.585	-0.000
H7	-2.418	0.001	0.001
H8	-1.314	-1.050	-0.877
H9	-1.312	-1.051	0.876

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1912	1.3411	2.4418	1.0912	2.0073	3.3084	2.7685	2.7680
O2	1.1912		2.2457	2.8050	1.9982	3.1007	3.8440	2.8481	2.8470
N3	1.3411	2.2457		1.4464	2.0330	0.9890	2.0638	2.0924	2.0925
C4	2.4418	2.8050	1.4464		3.3783	2.1169	1.0801	1.0813	1.0813
H5	1.0912	1.9982	2.0330	3.3783		2.2386	4.0964	3.7579	3.7578
H6	2.0073	3.1007	0.9890	2.1169	2.2386		2.2858	2.8294	2.8303
H7	3.3084	3.8440	2.0638	1.0801	4.0964	2.2858		1.7597	1.7597
H8	2.7685	2.8481	2.0924	1.0813	3.7579	2.8294	1.7597		1.7527
H9	2.7680	2.8470	2.0925	1.0813	3.7578	2.8303	1.7597	1.7527

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	122.278	C1	N3	H6	118.178
O2	C1	N3	124.849	O2	C1	H5	122.141
N3	C1	H5	113.010	N3	C4	H7	108.674
N3	C4	H8	110.918	N3	C4	H9	110.923
C4	N3	H6	119.544	H7	C4	H8	109.001
H7	C4	H9	109.003	H8	C4	H9	108.283

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.289
2	O	-1.184
3	N	-0.402
4	C	-1.667
5	H	1.352
6	H	0.353
7	H	0.603
8	H	0.617
9	H	0.617

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

	x	y	z	Total
	-2.916	2.965	-0.001	4.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.525	3.219	0.000
y	3.219	-22.616	-0.002
z	0.000	-0.002	-24.890

Traceless
	x	y	z
x	-1.772	3.219	0.000
y	3.219	2.592	-0.002
z	0.000	-0.002	-0.820

Polar
3z²-r²	-1.640
x²-y²	-2.909
xy	3.219
xz	0.000
yz	-0.002

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

	x	y	z
x	6.134	-0.105	0.000
y	-0.105	5.498	0.000
z	0.000	0.000	4.106

<r²> (average value of r²) Å²

<r²>	76.950
(<r²>)^1/2	8.772

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HCONHCH3 (N-methylformamide)

using model chemistry: HF/daug-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)