CCCBDB calculation results Page

using model chemistry: PBEPBE/cc-pVDZ

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 PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-208.962863
Energy at 298.15K	-208.968865
HF Energy	-208.962863
Nuclear repulsion energy	118.276949

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3495	3475	14.19
2	A'	3057	3040	11.37
3	A'	2949	2932	59.96
4	A'	2807	2791	112.63
5	A'	1776	1765	390.30
6	A'	1466	1457	18.49
7	A'	1418	1410	7.54
8	A'	1389	1381	4.29
9	A'	1326	1318	10.76
10	A'	1260	1252	77.08
11	A'	1134	1127	19.59
12	A'	977	971	43.15
13	A'	596	592	13.26
14	A'	327	325	7.49
15	A"	3009	2991	28.79
16	A"	1403	1395	5.75
17	A"	1096	1089	0.02
18	A"	986	981	1.62
19	A"	607	603	92.70
20	A"	214	213	1.07
21	A"	107	106	0.70

Unscaled Zero Point Vibrational Energy (zpe) 15698.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15607.3 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 PBEPBE/cc-pVDZ

A	B	C
1.46658	0.14381	0.13438

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.281	-0.765	0.000
O2	1.407	-1.249	0.000
N3	0.000	0.576	0.000
C4	-1.330	1.147	0.000
H5	-0.669	-1.378	0.000
H6	0.815	1.196	0.000
H7	-2.068	0.319	0.000
H8	-1.518	1.770	0.900
H9	-1.518	1.770	-0.900

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2251	1.3701	2.5003	1.1301	2.0325	2.5872	3.2366	3.2366
O2	1.2251		2.3041	3.6373	2.0793	2.5158	3.8121	4.2989	4.2989
N3	1.3701	2.3041		1.4476	2.0646	1.0239	2.0836	2.1312	2.1312
C4	2.5003	3.6373	1.4476		2.6095	2.1455	1.1082	1.1112	1.1112
H5	1.1301	2.0793	2.0646	2.6095		2.9705	2.1994	3.3824	3.3824
H6	2.0325	2.5158	1.0239	2.1455	2.9705		3.0127	2.5655	2.5655
H7	2.5872	3.8121	2.0836	1.1082	2.1994	3.0127		1.7937	1.7937
H8	3.2366	4.2989	2.1312	1.1112	3.3824	2.5655	1.7937		1.8010
H9	3.2366	4.2989	2.1312	1.1112	3.3824	2.5655	1.7937	1.8010

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	125.066	C1	N3	H6	115.448
O2	C1	N3	125.103	O2	C1	H5	123.926
N3	C1	H5	110.971	N3	C4	H7	108.493
N3	C4	H8	112.120	N3	C4	H9	112.120
C4	N3	H6	119.487	H7	C4	H8	107.839
H7	C4	H9	107.839	H8	C4	H9	108.258

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.135
2	O	-0.239
3	N	-0.126
4	C	0.010
5	H	-0.016
6	H	0.088
7	H	0.050
8	H	0.049
9	H	0.049

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

	x	y	z	Total
	-2.613	2.724	0.000	3.775
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.873	3.521	0.000
y	3.521	-24.245	0.000
z	0.000	0.000	-24.542

Traceless
	x	y	z
x	-1.480	3.521	0.000
y	3.521	0.962	0.000
z	0.000	0.000	0.517

Polar
3z²-r²	1.034
x²-y²	-1.628
xy	3.521
xz	0.000
yz	0.000

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

	x	y	z
x	5.968	-1.090	0.000
y	-1.090	6.069	0.000
z	0.000	0.000	3.206

<r²> (average value of r²) Å²

<r²>	89.983
(<r²>)^1/2	9.486

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-208.962863
Energy at 298.15K	-208.968865
HF Energy	-208.962863
Nuclear repulsion energy	118.276949

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 PBEPBE/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/cc-pVDZ

A	B	C
1.46658	0.14381	0.13438

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-208.964425
Energy at 298.15K	-208.970471
HF Energy	-208.964425
Nuclear repulsion energy	120.501460

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3526	3505	13.17
2	A	3087	3069	0.49
3	A	3025	3007	27.48
4	A	2960	2943	48.45
5	A	2837	2820	141.23
6	A	1759	1749	276.54
7	A	1498	1489	70.68
8	A	1421	1413	6.72
9	A	1415	1407	25.53
10	A	1361	1354	16.74
11	A	1352	1344	2.88
12	A	1184	1177	61.52
13	A	1106	1100	21.07
14	A	1100	1094	0.22
15	A	964	958	0.02
16	A	954	949	19.62
17	A	742	738	0.04
18	A	529	526	35.06
19	A	290	288	13.00
20	A	253	252	56.57
21	A	124	123	0.35

Unscaled Zero Point Vibrational Energy (zpe) 15742.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 15651.4 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 PBEPBE/cc-pVDZ

A	B	C
0.65217	0.20249	0.15931

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.869	0.441	0.006
O2	1.386	-0.676	-0.001
N3	-0.479	0.661	-0.020
C4	-1.428	-0.445	0.005
H5	1.457	1.399	0.018
H6	-0.818	1.620	0.055
H7	-2.439	-0.063	-0.224
H8	-1.139	-1.198	-0.754
H9	-1.443	-0.950	0.994

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2309	1.3653	2.4611	1.1247	2.0588	3.3540	2.7009	2.8730
O2	1.2309		2.2947	2.8232	2.0763	3.1836	3.8807	2.6867	3.0116
N3	1.3653	2.2947		1.4576	2.0722	1.0204	2.1001	2.1051	2.1339
C4	2.4611	2.8232	1.4576		3.4239	2.1541	1.1054	1.1072	1.1104
H5	1.1247	2.0763	2.0722	3.4239		2.2865	4.1690	3.7528	3.8578
H6	2.0588	3.1836	1.0204	2.1541	2.2865		2.3539	2.9500	2.8065
H7	3.3540	3.8807	2.1001	1.1054	4.1690	2.3539		1.8053	1.8059
H8	2.7009	2.6867	2.1051	1.1072	3.7528	2.9500	1.8053		1.7913
H9	2.8730	3.0116	2.1339	1.1104	3.8578	2.8065	1.8059	1.7913

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	121.309	C1	N3	H6	118.588
O2	C1	N3	124.138	O2	C1	H5	123.568
N3	C1	H5	112.288	N3	C4	H7	109.279
N3	C4	H8	109.561	N3	C4	H9	111.681
C4	N3	H6	119.704	H7	C4	H8	109.352
H7	C4	H9	109.179	H8	C4	H9	107.751

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.149
2	O	-0.244
3	N	-0.138
4	C	0.004
5	H	-0.012
6	H	0.085
7	H	0.046
8	H	0.063
9	H	0.046

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

	x	y	z	Total
	-2.785	2.335	0.000	3.635
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.298	1.977	-0.000
y	1.977	-22.116	0.000
z	-0.000	0.000	-24.537

Traceless
	x	y	z
x	-1.971	1.977	-0.000
y	1.977	2.801	0.000
z	-0.000	0.000	-0.830

Polar
3z²-r²	-1.660
x²-y²	-3.182
xy	1.977
xz	-0.000
yz	0.000

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

	x	y	z
x	6.460	0.081	0.000
y	0.081	5.355	0.000
z	0.000	0.000	3.192

<r²> (average value of r²) Å²

<r²>	79.151
(<r²>)^1/2	8.897

	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: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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