CCCBDB calculation results Page

using model chemistry: TPSSh/6-31+G**

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 TPSSh/6-31+G**

	hartrees
Energy at 0K	-209.222588
Energy at 298.15K	-209.228618
HF Energy	-209.222588
Nuclear repulsion energy	118.737914

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3463	24.07
2	A'	3134	3016	18.80
3	A'	3038	2924	60.23
4	A'	2968	2857	88.44
5	A'	1776	1709	531.23
6	A'	1546	1488	15.99
7	A'	1484	1428	3.42
8	A'	1476	1421	9.75
9	A'	1394	1341	13.37
10	A'	1303	1254	108.15
11	A'	1159	1116	36.13
12	A'	1007	969	38.12
13	A'	602	579	13.96
14	A'	332	319	8.12
15	A"	3099	2983	28.87
16	A"	1504	1448	5.89
17	A"	1150	1106	0.81
18	A"	1023	985	3.46
19	A"	616	592	125.36
20	A"	203	196	0.61
21	A"	107	103	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16257.4 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 15647.7 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 TPSSh/6-31+G**

A	B	C
1.48402	0.14454	0.13510

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.280	-0.761	0.000
O2	1.408	-1.239	0.000
N3	0.000	0.572	0.000
C4	-1.339	1.140	0.000
H5	-0.634	-1.385	0.000
H6	0.802	1.191	0.000
H7	-2.062	0.321	0.000
H8	-1.510	1.752	0.892
H9	-1.510	1.752	-0.892

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2256	1.3614	2.4961	1.1064	2.0207	2.5795	3.2111	3.2111
O2	1.2256		2.2937	3.6335	2.0473	2.5045	3.8047	4.2726	4.2726
N3	1.3614	2.2937		1.4541	2.0566	1.0137	2.0774	2.1138	2.1138
C4	2.4961	3.6335	1.4541		2.6210	2.1414	1.0929	1.0951	1.0951
H5	1.1064	2.0473	2.0566	2.6210		2.9493	2.2246	3.3764	3.3764
H6	2.0207	2.5045	1.0137	2.1414	2.9493		2.9938	2.5410	2.5410
H7	2.5795	3.8047	2.0774	1.0929	2.2246	2.9938		1.7741	1.7741
H8	3.2111	4.2726	2.1138	1.0951	3.3764	2.5410	1.7741		1.7835
H9	3.2111	4.2726	2.1138	1.0951	3.3764	2.5410	1.7741	1.7835

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	124.851	C1	N3	H6	115.823
O2	C1	N3	124.817	O2	C1	H5	122.704
N3	C1	H5	112.480	N3	C4	H7	108.469
N3	C4	H8	111.262	N3	C4	H9	111.262
C4	N3	H6	119.326	H7	C4	H8	108.359
H7	C4	H9	108.359	H8	C4	H9	109.041

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.258
2	O	-0.486
3	N	-0.315
4	C	-0.379
5	H	0.112
6	H	0.325
7	H	0.158
8	H	0.164
9	H	0.164

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

	x	y	z	Total
	-3.315	2.961	0.000	4.445
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.332	-1.296	0.000
y	-1.296	6.326	0.000
z	0.000	0.000	3.827

<r²> (average value of r²) Å²

<r²>	89.921
(<r²>)^1/2	9.483

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-209.222588
Energy at 298.15K	-209.228618
HF Energy	-209.222588
Nuclear repulsion energy	118.737914

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 TPSSh/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at TPSSh/6-31+G**

A	B	C
1.48402	0.14454	0.13510

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-209.224187
Energy at 298.15K	-209.230199
HF Energy	-209.224187
Nuclear repulsion energy	120.922718

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3623	3487	20.63
2	A	3168	3049	1.25
3	A	3110	2993	30.60
4	A	3048	2934	49.26
5	A	2985	2873	115.35
6	A	1767	1701	372.61
7	A	1562	1503	83.24
8	A	1520	1463	7.73
9	A	1505	1448	45.72
10	A	1449	1395	20.66
11	A	1419	1366	6.76
12	A	1218	1172	78.78
13	A	1158	1114	19.90
14	A	1154	1111	1.38
15	A	1007	970	0.22
16	A	956	920	18.01
17	A	757	729	0.53
18	A	549	528	53.28
19	A	287	276	13.81
20	A	276	265	74.34
21	A	62	60	0.02

Unscaled Zero Point Vibrational Energy (zpe) 16288.1 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 15677.3 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 TPSSh/6-31+G**

A	B	C
0.65866	0.20286	0.15982

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.867	0.440	0.004
O2	1.383	-0.674	-0.000
N3	-0.475	0.658	-0.019
C4	-1.430	-0.444	0.004
H5	1.458	1.373	0.016
H6	-0.807	1.610	0.056
H7	-2.425	-0.054	-0.213
H8	-1.154	-1.180	-0.753
H9	-1.438	-0.941	0.980

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2279	1.3594	2.4611	1.1041	2.0430	3.3363	2.6986	2.8587
O2	1.2279		2.2864	2.8225	2.0479	3.1651	3.8648	2.6945	2.9987
N3	1.3594	2.2864		1.4590	2.0607	1.0108	2.0859	2.0932	2.1177
C4	2.4611	2.8225	1.4590		3.4118	2.1472	1.0912	1.0921	1.0950
H5	1.1041	2.0479	2.0607	3.4118		2.2778	4.1435	3.7323	3.8299
H6	2.0430	3.1651	1.0108	2.1472	2.2778		2.3368	2.9261	2.7856
H7	3.3363	3.8648	2.0859	1.0912	4.1435	2.3368		1.7828	1.7849
H8	2.6986	2.6945	2.0932	1.0921	3.7323	2.9261	1.7828		1.7732
H9	2.8587	2.9987	2.1177	1.0950	3.8299	2.7856	1.7849	1.7732

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	121.627	C1	N3	H6	118.325
O2	C1	N3	124.106	O2	C1	H5	122.760
N3	C1	H5	113.131	N3	C4	H7	108.895
N3	C4	H8	109.430	N3	C4	H9	111.223
C4	N3	H6	119.672	H7	C4	H8	109.480
H7	C4	H9	109.453	H8	C4	H9	108.340

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.225
2	O	-0.498
3	N	-0.305
4	C	-0.364
5	H	0.114
6	H	0.310
7	H	0.158
8	H	0.202
9	H	0.158

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

	x	y	z	Total
	-3.114	2.695	0.000	4.118
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	6.809	-0.262	-0.000
y	-0.262	5.615	-0.000
z	-0.000	-0.000	3.891

<r²> (average value of r²) Å²

<r²>	79.199
(<r²>)^1/2	8.899

	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: TPSSh/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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