CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-209.285812
Energy at 298.15K	-209.291882
HF Energy	-209.285812
Nuclear repulsion energy	119.379838

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3596	3476	23.46
2	A'	3108	3004	14.99
3	A'	3021	2920	54.00
4	A'	2920	2823	87.86
5	A'	1792	1732	471.47
6	A'	1535	1484	15.70
7	A'	1484	1434	4.02
8	A'	1469	1420	8.24
9	A'	1399	1353	10.18
10	A'	1302	1259	111.81
11	A'	1159	1120	34.25
12	A'	1009	975	42.13
13	A'	612	591	13.40
14	A'	343	332	7.89
15	A"	3066	2964	28.98
16	A"	1486	1437	5.46
17	A"	1152	1114	0.38
18	A"	1040	1005	1.14
19	A"	622	601	107.10
20	A"	201	195	0.50
21	A"	107	104	0.31

Unscaled Zero Point Vibrational Energy (zpe) 16210.8 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 15671.0 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 B3LYPultrafine/cc-pVTZ

A	B	C
1.50176	0.14595	0.13644

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.285	-0.757	0.000
O2	1.401	-1.230	0.000
N3	0.000	0.569	0.000
C4	-1.333	1.132	0.000
H5	-0.629	-1.380	0.000
H6	0.797	1.187	0.000
H7	-2.059	0.320	0.000
H8	-1.512	1.744	0.887
H9	-1.512	1.744	-0.887

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2117	1.3563	2.4878	1.1060	2.0110	2.5792	3.2045	3.2045
O2	1.2117		2.2799	3.6132	2.0352	2.4920	3.7906	4.2557	4.2557
N3	1.3563	2.2799		1.4476	2.0478	1.0087	2.0736	2.1099	2.1099
C4	2.4878	3.6132	1.4476		2.6091	2.1307	1.0891	1.0917	1.0917
H5	1.1060	2.0352	2.0478	2.6091		2.9368	2.2210	3.3650	3.3650
H6	2.0110	2.4920	1.0087	2.1307	2.9368		2.9842	2.5343	2.5343
H7	2.5792	3.7906	2.0736	1.0891	2.2210	2.9842		1.7644	1.7644
H8	3.2045	4.2557	2.1099	1.0917	3.3650	2.5343	1.7644		1.7731
H9	3.2045	4.2557	2.1099	1.0917	3.3650	2.5343	1.7644	1.7731

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	125.034	C1	N3	H6	115.716
O2	C1	N3	125.096	O2	C1	H5	122.762
N3	C1	H5	112.142	N3	C4	H7	108.846
N3	C4	H8	111.618	N3	C4	H9	111.618
C4	N3	H6	119.250	H7	C4	H8	108.014
H7	C4	H9	108.014	H8	C4	H9	108.603

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.149
2	O	-0.333
3	N	-0.111
4	C	-0.169
5	H	0.026
6	H	0.147
7	H	0.095
8	H	0.098
9	H	0.098

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

	x	y	z	Total
	-3.060	2.798	0.000	4.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.731	4.042	0.000
y	4.042	-24.569	0.000
z	0.000	0.000	-24.835

Traceless
	x	y	z
x	-2.029	4.042	0.000
y	4.042	1.214	0.000
z	0.000	0.000	0.815

Polar
3z²-r²	1.629
x²-y²	-2.162
xy	4.042
xz	0.000
yz	0.000

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

	x	y	z
x	6.181	-1.096	0.000
y	-1.096	6.197	0.000
z	0.000	0.000	3.774

<r²> (average value of r²) Å²

<r²>	89.111
(<r²>)^1/2	9.440

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-209.285812
Energy at 298.15K	-209.291882
HF Energy	-209.285812
Nuclear repulsion energy	119.379838

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 B3LYPultrafine/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/cc-pVTZ

A	B	C
1.50176	0.14595	0.13644

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

Geometric Data calculated at B3LYPultrafine/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 B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-209.287320
Energy at 298.15K	-209.293367
HF Energy	-209.287320
Nuclear repulsion energy	121.477751

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3510	22.55
2	A	3142	3038	1.00
3	A	3076	2973	29.18
4	A	3028	2927	44.65
5	A	2933	2835	115.85
6	A	1783	1723	325.49
7	A	1556	1504	91.98
8	A	1503	1453	6.43
9	A	1493	1444	33.25
10	A	1444	1396	20.22
11	A	1423	1375	5.47
12	A	1219	1178	82.41
13	A	1161	1123	23.02
14	A	1155	1116	0.87
15	A	1023	989	0.00
16	A	952	920	17.25
17	A	769	743	0.66
18	A	538	520	39.21
19	A	296	286	13.53
20	A	270	261	65.21
21	A	71	69	0.08

Unscaled Zero Point Vibrational Energy (zpe) 16232.2 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 15691.7 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.67071	0.20330	0.16073

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.866	0.433	0.003
O2	1.378	-0.671	0.000
N3	-0.468	0.655	-0.020
C4	-1.429	-0.438	0.005
H5	1.456	1.363	0.018
H6	-0.793	1.603	0.057
H7	-2.420	-0.044	-0.211
H8	-1.164	-1.176	-0.749
H9	-1.444	-0.936	0.975

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2166	1.3526	2.4539	1.1017	2.0304	3.3265	2.6972	2.8553
O2	1.2166		2.2730	2.8162	2.0353	3.1440	3.8544	2.6977	2.9972
N3	1.3526	2.2730		1.4549	2.0507	1.0049	2.0815	2.0904	2.1151
C4	2.4539	2.8162	1.4549		3.4005	2.1381	1.0875	1.0881	1.0912
H5	1.1017	2.0353	2.0507	3.4005		2.2618	4.1294	3.7282	3.8227
H6	2.0304	3.1440	1.0049	2.1381	2.2618		2.3307	2.9176	2.7777
H7	3.3265	3.8544	2.0815	1.0875	4.1294	2.3307		1.7740	1.7759
H8	2.6972	2.6977	2.0904	1.0881	3.7282	2.9176	1.7740		1.7632
H9	2.8553	2.9972	2.1151	1.0912	3.8227	2.7777	1.7759	1.7632

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	121.824	C1	N3	H6	118.167
O2	C1	N3	124.348	O2	C1	H5	122.700
N3	C1	H5	112.951	N3	C4	H7	109.056
N3	C4	H8	109.736	N3	C4	H9	111.551
C4	N3	H6	119.617	H7	C4	H8	109.254
H7	C4	H9	109.201	H8	C4	H9	108.008

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.159
2	O	-0.347
3	N	-0.133
4	C	-0.185
5	H	0.041
6	H	0.146
7	H	0.097
8	H	0.125
9	H	0.097

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

	x	y	z	Total
	-2.938	2.566	0.001	3.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.826	2.631	-0.000
y	2.631	-22.453	0.001
z	-0.000	0.001	-24.858

Traceless
	x	y	z
x	-2.170	2.631	-0.000
y	2.631	2.889	0.001
z	-0.000	0.001	-0.719

Polar
3z²-r²	-1.437
x²-y²	-3.373
xy	2.631
xz	-0.000
yz	0.001

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

	x	y	z
x	6.635	-0.045	0.000
y	-0.045	5.539	0.000
z	0.000	0.000	3.768

<r²> (average value of r²) Å²

<r²>	78.751
(<r²>)^1/2	8.874

	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: B3LYPultrafine/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)