CCCBDB calculation results Page

using model chemistry: wB97X-D/6-311G*

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 wB97X-D/6-311G*

	hartrees
Energy at 0K	-209.181888
Energy at 298.15K	-209.187791
HF Energy	-209.181888
Nuclear repulsion energy	119.530202

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 wB97X-D/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3660	3660	19.22
2	A'	3146	3146	22.19
3	A'	3050	3050	58.03
4	A'	2958	2958	102.03
5	A'	1851	1851	517.37
6	A'	1557	1557	28.38
7	A'	1512	1512	7.65
8	A'	1493	1493	4.05
9	A'	1412	1412	8.02
10	A'	1325	1325	112.04
11	A'	1189	1189	28.69
12	A'	1031	1031	49.18
13	A'	623	623	15.20
14	A'	353	353	8.85
15	A"	3111	3111	36.67
16	A"	1511	1511	8.14
17	A"	1158	1158	0.51
18	A"	1058	1058	0.28
19	A"	638	638	142.77
20	A"	195	195	1.29
21	A"	10	10	0.70

Unscaled Zero Point Vibrational Energy (zpe) 16420.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16420.1 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 wB97X-D/6-311G*

A	B	C
1.50202	0.14640	0.13685

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.284	-0.759	0.000
O2	1.395	-1.230	0.000
N3	0.000	0.568	0.000
C4	-1.328	1.134	0.000
H5	-0.631	-1.384	0.000
H6	0.797	1.185	0.000
H7	-2.060	0.324	0.000
H8	-1.503	1.745	0.890
H9	-1.503	1.745	-0.890

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2069	1.3566	2.4865	1.1082	2.0101	2.5827	3.2025	3.2025
O2	1.2069		2.2757	3.6065	2.0321	2.4878	3.7892	4.2479	4.2479
N3	1.3566	2.2757		1.4439	2.0509	1.0081	2.0747	2.1065	2.1065
C4	2.4865	3.6065	1.4439		2.6125	2.1260	1.0915	1.0934	1.0934
H5	1.1082	2.0321	2.0509	2.6125		2.9388	2.2274	3.3679	3.3679
H6	2.0101	2.4878	1.0081	2.1260	2.9388		2.9842	2.5292	2.5292
H7	2.5827	3.7892	2.0747	1.0915	2.2274	2.9842		1.7665	1.7665
H8	3.2025	4.2479	2.1065	1.0934	3.3679	2.5292	1.7665		1.7791
H9	3.2025	4.2479	2.1065	1.0934	3.3679	2.5292	1.7665	1.7791

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	125.184	C1	N3	H6	115.647
O2	C1	N3	125.076	O2	C1	H5	122.686
N3	C1	H5	112.238	N3	C4	H7	109.035
N3	C4	H8	111.491	N3	C4	H9	111.491
C4	N3	H6	119.168	H7	C4	H8	107.901
H7	C4	H9	107.901	H8	C4	H9	108.891

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.209
2	O	-0.368
3	N	-0.527
4	C	-0.498
5	H	0.148
6	H	0.349
7	H	0.225
8	H	0.231
9	H	0.231

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

	x	y	z	Total
	-3.038	2.795	0.000	4.128
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.242	4.104	0.000
y	4.104	-24.162	0.000
z	0.000	0.000	-24.689

Traceless
	x	y	z
x	-1.817	4.104	0.000
y	4.104	1.304	0.000
z	0.000	0.000	0.513

Polar
3z²-r²	1.026
x²-y²	-2.081
xy	4.104
xz	0.000
yz	0.000

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

	x	y	z
x	5.538	-0.989	0.000
y	-0.989	5.575	0.000
z	0.000	0.000	3.239

<r²> (average value of r²) Å²

<r²>	88.705
(<r²>)^1/2	9.418

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-209.181888
Energy at 298.15K	-209.187791
HF Energy	-209.181888
Nuclear repulsion energy	119.530202

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 wB97X-D/6-311G*

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311G*

A	B	C
1.50202	0.14640	0.13685

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-209.183675
Energy at 298.15K	-209.189703
HF Energy	-209.183675
Nuclear repulsion energy	121.715420

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 wB97X-D/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3691	20.04
2	A	3183	3183	2.51
3	A	3118	3118	38.14
4	A	3056	3056	48.89
5	A	2971	2971	134.03
6	A	1840	1840	357.03
7	A	1593	1593	124.35
8	A	1527	1527	10.65
9	A	1517	1517	29.81
10	A	1470	1470	19.45
11	A	1439	1439	4.74
12	A	1250	1250	76.13
13	A	1182	1182	20.48
14	A	1168	1168	1.75
15	A	1033	1033	0.46
16	A	986	986	22.10
17	A	785	785	1.27
18	A	546	546	56.69
19	A	314	314	13.30
20	A	277	277	83.65
21	A	37	37	0.05

Unscaled Zero Point Vibrational Energy (zpe) 16490.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16490.8 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 wB97X-D/6-311G*

A	B	C
0.67050	0.20491	0.16176

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.863	0.432	0.003
O2	1.370	-0.669	0.000
N3	-0.470	0.657	-0.020
C4	-1.419	-0.439	0.005
H5	1.459	1.360	0.018
H6	-0.800	1.603	0.059
H7	-2.415	-0.053	-0.209
H8	-1.149	-1.175	-0.753
H9	-1.426	-0.938	0.978

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2119	1.3517	2.4421	1.1036	2.0343	3.3199	2.6834	2.8394
O2	1.2119		2.2680	2.7980	2.0310	3.1421	3.8403	2.6771	2.9738
N3	1.3517	2.2680		1.4504	2.0536	1.0048	2.0791	2.0872	2.1104
C4	2.4421	2.7980	1.4504		3.3943	2.1351	1.0898	1.0902	1.0931
H5	1.1036	2.0310	2.0536	3.3943		2.2724	4.1301	3.7183	3.8110
H6	2.0343	3.1421	1.0048	2.1351	2.2724		2.3288	2.9157	2.7737
H7	3.3199	3.8403	2.0791	1.0898	4.1301	2.3288		1.7773	1.7806
H8	2.6834	2.6771	2.0872	1.0902	3.7183	2.9157	1.7773		1.7686
H9	2.8394	2.9738	2.1104	1.0931	3.8110	2.7737	1.7806	1.7686

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	121.226	C1	N3	H6	118.629
O2	C1	N3	124.336	O2	C1	H5	122.523
N3	C1	H5	113.140	N3	C4	H7	109.039
N3	C4	H8	109.666	N3	C4	H9	111.365
C4	N3	H6	119.726	H7	C4	H8	109.230
H7	C4	H9	109.308	H8	C4	H9	108.202

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.202
2	O	-0.371
3	N	-0.536
4	C	-0.514
5	H	0.160
6	H	0.348
7	H	0.225
8	H	0.259
9	H	0.227

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

	x	y	z	Total
	-2.917	2.662	0.032	3.949
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.413	2.638	0.002
y	2.638	-21.887	0.080
z	0.002	0.080	-24.720

Traceless
	x	y	z
x	-2.110	2.638	0.002
y	2.638	3.180	0.080
z	0.002	0.080	-1.070

Polar
3z²-r²	-2.140
x²-y²	-3.527
xy	2.638
xz	0.002
yz	0.080

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

	x	y	z
x	5.911	-0.124	-0.007
y	-0.124	4.966	-0.002
z	-0.007	-0.002	3.229

<r²> (average value of r²) Å²

<r²>	78.157
(<r²>)^1/2	8.841

	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: wB97X-D/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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