CCCBDB calculation results Page

using model chemistry: LSDA/6-31G**

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 LSDA/6-31G**

	hartrees
Energy at 0K	-208.110551
Energy at 298.15K	-208.116657
HF Energy	-208.110551
Nuclear repulsion energy	119.455821

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3528	3462	25.04
2	A'	3066	3008	7.99
3	A'	2967	2912	45.23
4	A'	2825	2772	97.14
5	A'	1834	1800	389.27
6	A'	1488	1460	29.85
7	A'	1441	1414	15.01
8	A'	1404	1377	6.70
9	A'	1338	1313	18.12
10	A'	1273	1249	40.40
11	A'	1162	1140	16.15
12	A'	995	976	45.97
13	A'	610	599	16.74
14	A'	337	331	8.88
15	A"	3035	2978	19.43
16	A"	1422	1396	8.51
17	A"	1106	1085	0.01
18	A"	995	977	0.69
19	A"	633	621	122.88
20	A"	229	225	1.46
21	A"	136	133	0.60

Unscaled Zero Point Vibrational Energy (zpe) 15912.0 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 15614.4 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 LSDA/6-31G**

A	B	C
1.48249	0.14735	0.13756

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.278	-0.750	0.000
O2	1.396	-1.231	0.000
N3	0.000	0.574	0.000
C4	-1.319	1.123	0.000
H5	-0.666	-1.362	0.000
H6	0.815	1.189	0.000
H7	-2.040	0.288	0.000
H8	-1.519	1.738	0.896
H9	-1.519	1.738	-0.896

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2170	1.3532	2.4620	1.1249	2.0125	2.5396	3.1976	3.1976
O2	1.2170		2.2819	3.5937	2.0662	2.4888	3.7565	4.2564	4.2564
N3	1.3532	2.2819		1.4287	2.0475	1.0215	2.0595	2.1131	2.1131
C4	2.4620	3.5937	1.4287		2.5700	2.1353	1.1035	1.1047	1.1047
H5	1.1249	2.0662	2.0475	2.5700		2.9502	2.1471	3.3381	3.3381
H6	2.0125	2.4888	1.0215	2.1353	2.9502		2.9939	2.5600	2.5600
H7	2.5396	3.7565	2.0595	1.1035	2.1471	2.9939		1.7824	1.7824
H8	3.1976	4.2564	2.1131	1.1047	3.3381	2.5600	1.7824		1.7916
H9	3.1976	4.2564	2.1131	1.1047	3.3381	2.5600	1.7824	1.7916

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	124.479	C1	N3	H6	115.171
O2	C1	N3	125.121	O2	C1	H5	123.787
N3	C1	H5	111.092	N3	C4	H7	108.160
N3	C4	H8	112.411	N3	C4	H9	112.411
C4	N3	H6	120.349	H7	C4	H8	107.642
H7	C4	H9	107.642	H8	C4	H9	108.361

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.300
2	O	-0.417
3	N	-0.422
4	C	-0.313
5	H	0.075
6	H	0.289
7	H	0.163
8	H	0.162
9	H	0.162

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

	x	y	z	Total
	-2.716	2.840	0.000	3.930
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.777	3.705	0.000
y	3.705	-24.095	0.000
z	0.000	0.000	-24.560

Traceless
	x	y	z
x	-1.449	3.705	0.000
y	3.705	1.073	0.000
z	0.000	0.000	0.376

Polar
3z²-r²	0.752
x²-y²	-1.681
xy	3.705
xz	0.000
yz	0.000

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

	x	y	z
x	5.757	-1.107	0.000
y	-1.107	5.864	0.000
z	0.000	0.000	3.081

<r²> (average value of r²) Å²

<r²>	88.254
(<r²>)^1/2	9.394

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-208.110551
Energy at 298.15K	-208.116657
HF Energy	-208.110551
Nuclear repulsion energy	119.455821

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 LSDA/6-31G**

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

A	B	C
1.48249	0.14735	0.13756

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-208.112891
Energy at 298.15K	-208.119052
HF Energy	-208.112891
Nuclear repulsion energy	122.005831

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 LSDA/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3564	3497	24.45
2	A	3084	3026	0.17
3	A	3050	2993	18.19
4	A	2977	2922	37.91
5	A	2876	2822	109.91
6	A	1812	1778	255.74
7	A	1519	1490	84.10
8	A	1446	1419	10.49
9	A	1436	1409	25.60
10	A	1375	1349	16.40
11	A	1360	1335	15.22
12	A	1206	1183	36.42
13	A	1115	1095	23.53
14	A	1110	1089	0.11
15	A	995	977	27.19
16	A	974	956	0.03
17	A	761	747	0.00
18	A	546	536	51.74
19	A	305	299	16.23
20	A	300	294	68.09
21	A	133	130	0.00

Unscaled Zero Point Vibrational Energy (zpe) 15971.1 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 15672.5 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 LSDA/6-31G**

A	B	C
0.65141	0.21214	0.16512

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.854	0.443	0.005
O2	1.349	-0.675	-0.001
N3	-0.476	0.663	-0.019
C4	-1.390	-0.447	0.005
H5	1.451	1.386	0.015
H6	-0.822	1.618	0.053
H7	-2.403	-0.092	-0.229
H8	-1.076	-1.187	-0.748
H9	-1.393	-0.946	0.989

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2220	1.3481	2.4133	1.1173	2.0474	3.3086	2.6354	2.8179
O2	1.2220		2.2629	2.7482	2.0636	3.1579	3.8039	2.5886	2.9276
N3	1.3481	2.2629		1.4380	2.0589	1.0181	2.0803	2.0771	2.1083
C4	2.4133	2.7482	1.4380		3.3813	2.1421	1.0988	1.1012	1.1035
H5	1.1173	2.0636	2.0589	3.3813		2.2856	4.1355	3.6867	3.8048
H6	2.0474	3.1579	1.0181	2.1421	2.2856		2.3458	2.9281	2.7883
H7	3.3086	3.8039	2.0803	1.0988	4.1355	2.3458		1.7974	1.7980
H8	2.6354	2.5886	2.0771	1.1012	3.6867	2.9281	1.7974		1.7820
H9	2.8179	2.9276	2.1083	1.1035	3.8048	2.7883	1.7980	1.7820

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	120.004	C1	N3	H6	119.177
O2	C1	N3	123.328	O2	C1	H5	123.737
N3	C1	H5	112.929	N3	C4	H7	109.455
N3	C4	H8	109.055	N3	C4	H9	111.427
C4	N3	H6	120.455	H7	C4	H8	109.565
H7	C4	H9	109.451	H8	C4	H9	107.857

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.297
2	O	-0.414
3	N	-0.438
4	C	-0.319
5	H	0.087
6	H	0.283
7	H	0.156
8	H	0.193
9	H	0.156

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

	x	y	z	Total
	-2.814	2.481	0.000	3.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.108	2.101	-0.000
y	2.101	-21.818	0.000
z	-0.000	0.000	-24.569

Traceless
	x	y	z
x	-1.915	2.101	-0.000
y	2.101	3.021	0.000
z	-0.000	0.000	-1.106

Polar
3z²-r²	-2.213
x²-y²	-3.290
xy	2.101
xz	-0.000
yz	0.000

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

	x	y	z
x	6.251	0.012	0.000
y	0.012	5.110	0.000
z	0.000	0.000	3.064

<r²> (average value of r²) Å²

<r²>	76.900
(<r²>)^1/2	8.769

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

using model chemistry: LSDA/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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