CCCBDB calculation results Page

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

	hartrees
Energy at 0K	-208.045583
Energy at 298.15K	-208.051734
HF Energy	-208.045583
Nuclear repulsion energy	120.677545

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3837	3493	41.46
2	A'	3250	2959	27.59
3	A'	3168	2884	65.91
4	A'	3139	2858	56.97
5	A'	1935	1761	691.04
6	A'	1659	1511	24.55
7	A'	1621	1476	6.82
8	A'	1600	1456	7.31
9	A'	1522	1386	9.49
10	A'	1399	1274	193.33
11	A'	1257	1145	51.22
12	A'	1085	988	46.59
13	A'	658	599	16.67
14	A'	374	341	9.63
15	A"	3215	2927	37.57
16	A"	1605	1461	5.64
17	A"	1251	1139	1.67
18	A"	1174	1069	0.01
19	A"	643	585	139.34
20	A"	198	180	0.12
21	A"	77	70	0.85

Unscaled Zero Point Vibrational Energy (zpe) 17333.8 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 15780.7 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/aug-cc-pVTZ

A	B	C
1.52921	0.14904	0.13931

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

Geometric Data calculated at HF/aug-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	-1.331	1.112	0.000
H5	-0.597	-1.386	0.000
H6	0.779	1.177	0.000
H7	-2.052	0.307	0.000
H8	-1.506	1.719	0.880
H9	-1.506	1.719	-0.880

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1907	1.3425	2.4692	1.0918	1.9879	2.5693	3.1774	3.1774
O2	1.1907		2.2480	3.5749	1.9956	2.4596	3.7597	4.2090	4.2090
N3	1.3425	2.2480		1.4409	2.0364	0.9934	2.0674	2.0936	2.0936
C4	2.4692	3.5749	1.4409		2.6041	2.1114	1.0808	1.0829	1.0829
H5	1.0918	1.9956	2.0364	2.6041		2.9091	2.2320	3.3529	3.3529
H6	1.9879	2.4596	0.9934	2.1114	2.9091		2.9617	2.5079	2.5079
H7	2.5693	3.7597	2.0674	1.0808	2.2320	2.9617		1.7512	1.7512
H8	3.1774	4.2090	2.0936	1.0829	3.3529	2.5079	1.7512		1.7598
H9	3.1774	4.2090	2.0936	1.0829	3.3529	2.5079	1.7512	1.7598

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	124.994	C1	N3	H6	115.842
O2	C1	N3	124.987	O2	C1	H5	121.860
N3	C1	H5	113.153	N3	C4	H7	109.304
N3	C4	H8	111.309	N3	C4	H9	111.309
C4	N3	H6	119.164	H7	C4	H8	108.059
H7	C4	H9	108.059	H8	C4	H9	108.690

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.187
2	O	-0.683
3	N	-0.084
4	C	-0.855
5	H	0.621
6	H	0.153
7	H	0.368
8	H	0.333
9	H	0.333

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

	x	y	z	Total
	-3.477	2.756	0.000	4.437
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.356	4.662	0.000
y	4.662	-24.502	0.000
z	0.000	0.000	-24.803

Traceless
	x	y	z
x	-2.704	4.662	0.000
y	4.662	1.578	0.000
z	0.000	0.000	1.126

Polar
3z²-r²	2.252
x²-y²	-2.854
xy	4.662
xz	0.000
yz	0.000

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

	x	y	z
x	5.986	-0.970	0.000
y	-0.970	5.827	0.000
z	0.000	0.000	4.049

<r²> (average value of r²) Å²

<r²>	87.758
(<r²>)^1/2	9.368

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-208.045583
Energy at 298.15K	-208.051734
HF Energy	-208.045583
Nuclear repulsion energy	120.677545

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/aug-cc-pVTZ

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

A	B	C
1.52921	0.14904	0.13931

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

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

	hartrees
Energy at 0K	-208.047540
Energy at 298.15K	-208.053564
HF Energy	-208.047540
Nuclear repulsion energy	122.925985

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3892	3543	47.89
2	A	3260	2968	26.02
3	A	3241	2951	28.22
4	A	3183	2898	34.04
5	A	3146	2865	97.10
6	A	1927	1755	459.69
7	A	1674	1524	206.98
8	A	1630	1484	9.16
9	A	1599	1456	7.93
10	A	1585	1443	16.33
11	A	1543	1405	12.26
12	A	1333	1213	95.56
13	A	1272	1158	11.38
14	A	1255	1143	0.13
15	A	1170	1065	1.34
16	A	1018	926	19.81
17	A	833	758	9.43
18	A	497	453	16.63
19	A	289	263	12.76
20	A	245	223	96.73
21	A	44	40	10.36

Unscaled Zero Point Vibrational Energy (zpe) 17318.0 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 15766.3 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 HF/aug-cc-pVTZ

A	B	C
0.67406	0.21123	0.16572

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

Geometric Data calculated at HF/aug-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	-0.002
H8	-1.312	-1.051	-0.876
H9	-1.314	-1.050	0.877

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.1914	1.3411	2.4418	1.0911	2.0074	3.3083	2.7674	2.7686
O2	1.1914		2.2459	2.8050	1.9981	3.1009	3.8441	2.8463	2.8485
N3	1.3411	2.2459		1.4465	2.0330	0.9890	2.0638	2.0923	2.0924
C4	2.4418	2.8050	1.4465		3.3782	2.1169	1.0801	1.0813	1.0813
H5	1.0911	1.9981	2.0330	3.3782		2.2388	4.0964	3.7572	3.7580
H6	2.0074	3.1009	0.9890	2.1169	2.2388		2.2857	2.8302	2.8293
H7	3.3083	3.8441	2.0638	1.0801	4.0964	2.2857		1.7597	1.7597
H8	2.7674	2.8463	2.0923	1.0813	3.7572	2.8302	1.7597		1.7528
H9	2.7686	2.8485	2.0924	1.0813	3.7580	2.8293	1.7597	1.7528

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	122.271	C1	N3	H6	118.186
O2	C1	N3	124.853	O2	C1	H5	122.131
N3	C1	H5	113.016	N3	C4	H7	108.671
N3	C4	H8	110.908	N3	C4	H9	110.915
C4	N3	H6	119.542	H7	C4	H8	109.007
H7	C4	H9	109.006	H8	C4	H9	108.295

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.238
2	O	-0.663
3	N	-0.071
4	C	-0.769
5	H	0.596
6	H	0.133
7	H	0.377
8	H	0.318
9	H	0.318

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

	x	y	z	Total
	-2.918	2.968	0.000	4.162
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.531	3.225	0.000
y	3.225	-22.623	0.001
z	0.000	0.001	-24.886

Traceless
	x	y	z
x	-1.777	3.225	0.000
y	3.225	2.586	0.001
z	0.000	0.001	-0.809

Polar
3z²-r²	-1.618
x²-y²	-2.908
xy	3.225
xz	0.000
yz	0.001

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

	x	y	z
x	6.128	-0.107	-0.000
y	-0.107	5.489	-0.000
z	-0.000	-0.000	4.093

<r²> (average value of r²) Å²

<r²>	76.952
(<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/aug-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)