CCCBDB calculation results Page

using model chemistry: B1B95/3-21G

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 B1B95/3-21G

	hartrees
Energy at 0K	-207.948121
Energy at 298.15K	-207.954331
HF Energy	-207.948121
Nuclear repulsion energy	118.676993

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3436	23.74
2	A'	3150	3014	15.38
3	A'	3062	2930	41.67
4	A'	2964	2836	93.97
5	A'	1792	1714	336.02
6	A'	1591	1522	16.45
7	A'	1508	1443	3.25
8	A'	1493	1428	4.75
9	A'	1447	1384	16.50
10	A'	1320	1263	85.81
11	A'	1166	1115	44.48
12	A'	1023	978	50.02
13	A'	617	590	16.49
14	A'	352	337	7.00
15	A"	3121	2985	32.29
16	A"	1553	1485	9.40
17	A"	1165	1115	0.69
18	A"	1089	1042	0.07
19	A"	709	678	185.92
20	A"	224	214	1.27
21	A"	134	128	0.04

Unscaled Zero Point Vibrational Energy (zpe) 16534.7 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15818.7 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 B1B95/3-21G

A	B	C
1.47476	0.14462	0.13507

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	-0.745	0.000
O2	1.425	-1.229	0.000
N3	0.000	0.585	0.000
C4	-1.359	1.107	0.000
H5	-0.629	-1.348	0.000
H6	0.780	1.232	0.000
H7	-2.049	0.260	0.000
H8	-1.559	1.711	0.889
H9	-1.559	1.711	-0.889

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2297	1.3616	2.4821	1.1030	2.0348	2.5495	3.2025	3.2025
O2	1.2297		2.3065	3.6338	2.0574	2.5436	3.7792	4.2824	4.2824
N3	1.3616	2.3065		1.4556	2.0321	1.0133	2.0743	2.1190	2.1190
C4	2.4821	3.6338	1.4556		2.5604	2.1424	1.0924	1.0935	1.0935
H5	1.1030	2.0574	2.0321	2.5604		2.9388	2.1445	3.3180	3.3180
H6	2.0348	2.5436	1.0133	2.1424	2.9388		2.9910	2.5481	2.5481
H7	2.5495	3.7792	2.0743	1.0924	2.1445	2.9910		1.7706	1.7706
H8	3.2025	4.2824	2.1190	1.0935	3.3180	2.5481	1.7706		1.7783
H9	3.2025	4.2824	2.1190	1.0935	3.3180	2.5481	1.7706	1.7783

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	123.513	C1	N3	H6	117.166
O2	C1	N3	125.697	O2	C1	H5	123.666
N3	C1	H5	110.637	N3	C4	H7	108.153
N3	C4	H8	111.675	N3	C4	H9	111.675
C4	N3	H6	119.321	H7	C4	H8	108.202
H7	C4	H9	108.202	H8	C4	H9	108.813

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.444
2	O	-0.494
3	N	-0.710
4	C	-0.422
5	H	0.162
6	H	0.338
7	H	0.229
8	H	0.227
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
	-2.943	2.763	0.000	4.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.742	3.818	0.000
y	3.818	-23.937	0.000
z	0.000	0.000	-24.511

Traceless
	x	y	z
x	-1.518	3.818	0.000
y	3.818	1.189	0.000
z	0.000	0.000	0.329

Polar
3z²-r²	0.657
x²-y²	-1.805
xy	3.818
xz	0.000
yz	0.000

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

	x	y	z
x	4.967	-1.030	0.000
y	-1.030	5.013	0.000
z	0.000	0.000	2.444

<r²> (average value of r²) Å²

<r²>	89.339
(<r²>)^1/2	9.452

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-207.948121
Energy at 298.15K	-207.954331
HF Energy	-207.948121
Nuclear repulsion energy	118.676993

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 B1B95/3-21G

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G

A	B	C
1.47476	0.14462	0.13507

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_s

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 (C1 cis)

Jump to S1C1 S1C2

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-207.950995
Energy at 298.15K	-207.957368
HF Energy	-207.950995
Nuclear repulsion energy	121.306413

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3466	28.71
2	A	3180	3043	0.29
3	A	3134	2999	32.65
4	A	3072	2939	35.25
5	A	3004	2874	113.82
6	A	1762	1686	194.60
7	A	1589	1520	45.04
8	A	1574	1505	12.25
9	A	1528	1461	85.31
10	A	1469	1406	32.72
11	A	1435	1373	5.01
12	A	1225	1172	68.33
13	A	1182	1131	52.46
14	A	1168	1117	1.06
15	A	1071	1024	1.62
16	A	972	930	14.99
17	A	795	760	0.00
18	A	590	564	117.70
19	A	356	341	61.57
20	A	330	316	16.27
21	A	148	142	0.52

Unscaled Zero Point Vibrational Energy (zpe) 16602.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15883.6 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 B1B95/3-21G

A	B	C
0.63522	0.21060	0.16306

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

Geometric Data calculated at B1B95/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.859	0.447	0.001
O2	1.364	-0.678	0.001
N3	-0.479	0.675	-0.012
C4	-1.402	-0.456	0.003
H5	1.439	1.381	0.010
H6	-0.833	1.620	0.047
H7	-2.405	-0.104	-0.236
H8	-1.088	-1.188	-0.743
H9	-1.415	-0.952	0.977

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2334	1.3570	2.4344	1.1000	2.0591	3.3181	2.6487	2.8428
O2	1.2334		2.2863	2.7750	2.0611	3.1796	3.8197	2.6124	2.9584
N3	1.3570	2.2863		1.4598	2.0439	1.0108	2.0893	2.0918	2.1216
C4	2.4344	2.7750	1.4598		3.3833	2.1528	1.0892	1.0910	1.0937
H5	1.1000	2.0611	2.0439	3.3833		2.2846	4.1279	3.6816	3.8112
H6	2.0591	3.1796	1.0108	2.1528	2.2846		2.3497	2.9279	2.7962
H7	3.3181	3.8197	2.0893	1.0892	4.1279	2.3497		1.7797	1.7806
H8	2.6487	2.6124	2.0918	1.0910	3.6816	2.9279	1.7797		1.7667
H9	2.8428	2.9584	2.1216	1.0937	3.8112	2.7962	1.7806	1.7667

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	119.551	C1	N3	H6	120.115
O2	C1	N3	123.849	O2	C1	H5	123.987
N3	C1	H5	112.164	N3	C4	H7	109.240
N3	C4	H8	109.330	N3	C4	H9	111.576
C4	N3	H6	120.138	H7	C4	H8	109.424
H7	C4	H9	109.313	H8	C4	H9	107.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.431
2	O	-0.494
3	N	-0.707
4	C	-0.440
5	H	0.180
6	H	0.330
7	H	0.219
8	H	0.261
9	H	0.219

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

	x	y	z	Total
	-2.735	2.543	-0.001	3.734
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.945	2.551	0.001
y	2.551	-21.666	-0.001
z	0.001	-0.001	-24.520

Traceless
	x	y	z
x	-1.852	2.551	0.001
y	2.551	3.067	-0.001
z	0.001	-0.001	-1.215

Polar
3z²-r²	-2.430
x²-y²	-3.280
xy	2.551
xz	0.001
yz	-0.001

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

	x	y	z
x	5.361	-0.097	-0.000
y	-0.097	4.389	-0.000
z	-0.000	-0.000	2.441

<r²> (average value of r²) Å²

<r²>	77.438
(<r²>)^1/2	8.800

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

using model chemistry: B1B95/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 ()

Conformer 3 (C1 cis)

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