CCCBDB calculation results Page

using model chemistry: B1B95/aug-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 B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.139707
Energy at 298.15K	-209.145793
HF Energy	-209.139707
Nuclear repulsion energy	119.505964

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3487	29.83
2	A'	3159	3026	13.59
3	A'	3056	2927	54.86
4	A'	2974	2848	77.91
5	A'	1813	1736	556.62
6	A'	1525	1461	25.89
7	A'	1479	1416	5.34
8	A'	1447	1386	5.92
9	A'	1384	1325	13.77
10	A'	1312	1256	100.84
11	A'	1179	1129	21.54
12	A'	1017	974	40.56
13	A'	617	591	14.44
14	A'	348	333	8.29
15	A"	3123	2992	23.25
16	A"	1458	1397	6.46
17	A"	1140	1092	0.41
18	A"	1036	992	2.09
19	A"	623	597	111.29
20	A"	210	202	0.25
21	A"	104	100	0.45

Unscaled Zero Point Vibrational Energy (zpe) 16320.2 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 15633.1 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/aug-cc-pVDZ

A	B	C
1.49281	0.14683	0.13717

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.282	-0.753	0.000
O2	1.400	-1.226	0.000
N3	0.000	0.571	0.000
C4	-1.330	1.125	0.000
H5	-0.634	-1.380	0.000
H6	0.798	1.189	0.000
H7	-2.050	0.301	0.000
H8	-1.512	1.737	0.891
H9	-1.512	1.737	-0.891

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2144	1.3530	2.4742	1.1100	2.0089	2.5589	3.1949	3.1949
O2	1.2144		2.2779	3.6026	2.0398	2.4889	3.7730	4.2487	4.2487
N3	1.3530	2.2779		1.4406	2.0510	1.0095	2.0678	2.1069	2.1069
C4	2.4742	3.6026	1.4406		2.5994	2.1289	1.0942	1.0963	1.0963
H5	1.1100	2.0398	2.0510	2.5994		2.9410	2.1979	3.3581	3.3581
H6	2.0089	2.4889	1.0095	2.1289	2.9410		2.9834	2.5359	2.5359
H7	2.5589	3.7730	2.0678	1.0942	2.1979	2.9834		1.7733	1.7733
H8	3.1949	4.2487	2.1069	1.0963	3.3581	2.5359	1.7733		1.7826
H9	3.1949	4.2487	2.1069	1.0963	3.3581	2.5359	1.7733	1.7826

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	124.640	C1	N3	H6	115.734
O2	C1	N3	124.977	O2	C1	H5	122.635
N3	C1	H5	112.388	N3	C4	H7	108.553
N3	C4	H8	111.589	N3	C4	H9	111.589
C4	N3	H6	119.626	H7	C4	H8	108.101
H7	C4	H9	108.101	H8	C4	H9	108.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.795
2	O	-0.506
3	N	-0.049
4	C	0.918
5	H	-0.315
6	H	-0.205
7	H	-0.254
8	H	-0.192
9	H	-0.192

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

	x	y	z	Total
	-3.195	2.869	0.000	4.294
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-27.034	4.266	0.000
y	4.266	-24.570	0.000
z	0.000	0.000	-24.900

Traceless
	x	y	z
x	-2.299	4.266	0.000
y	4.266	1.397	0.000
z	0.000	0.000	0.902

Polar
3z²-r²	1.805
x²-y²	-2.464
xy	4.266
xz	0.000
yz	0.000

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

	x	y	z
x	6.744	-1.206	0.000
y	-1.206	6.632	0.000
z	0.000	0.000	4.304

<r²> (average value of r²) Å²

<r²>	88.832
(<r²>)^1/2	9.425

Conformer 2 ()

Jump to S1C1 S1C3

Energy calculated at B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.139707
Energy at 298.15K	-209.145793
HF Energy	-209.139707
Nuclear repulsion energy	119.505964

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/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/aug-cc-pVDZ

A	B	C
1.49281	0.14683	0.13717

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

Geometric Data calculated at B1B95/aug-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 B1B95/aug-cc-pVDZ

	hartrees
Energy at 0K	-209.141639
Energy at 298.15K	-209.147715
HF Energy	-209.141639
Nuclear repulsion energy	121.702841

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3679	3524	29.59
2	A	3192	3057	0.27
3	A	3135	3003	23.61
4	A	3067	2937	45.49
5	A	2993	2867	99.27
6	A	1801	1725	387.55
7	A	1568	1502	114.41
8	A	1475	1413	9.06
9	A	1475	1412	16.96
10	A	1426	1366	15.74
11	A	1409	1350	4.26
12	A	1238	1186	62.74
13	A	1157	1109	19.95
14	A	1143	1094	0.86
15	A	1022	979	0.10
16	A	984	942	24.13
17	A	768	735	1.03
18	A	551	527	43.33
19	A	310	297	13.97
20	A	281	269	64.61
21	A	63	60	0.10

Unscaled Zero Point Vibrational Energy (zpe) 16366.9 cm^-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 15677.9 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/aug-cc-pVDZ

A	B	C
0.66641	0.20601	0.16223

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

Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.861	0.437	0.003
O2	1.365	-0.672	0.000
N3	-0.470	0.657	-0.020
C4	-1.415	-0.440	0.005
H5	1.460	1.366	0.018
H6	-0.797	1.605	0.057
H7	-2.413	-0.053	-0.213
H8	-1.136	-1.176	-0.754
H9	-1.421	-0.939	0.981

Atom - Atom Distances (Å)

	C1	O2	N3	C4	H5	H6	H7	H8	H9
C1		1.2179	1.3497	2.4390	1.1058	2.0295	3.3176	2.6766	2.8380
O2	1.2179		2.2658	2.7893	2.0408	3.1407	3.8341	2.6603	2.9652
N3	1.3497	2.2658		1.4475	2.0568	1.0059	2.0773	2.0838	2.1092
C4	2.4390	2.7893	1.4475		3.3951	2.1364	1.0923	1.0935	1.0961
H5	1.1058	2.0408	2.0568	3.3951		2.2704	4.1311	3.7146	3.8130
H6	2.0295	3.1407	1.0059	2.1364	2.2704		2.3302	2.9164	2.7768
H7	3.3176	3.8341	2.0773	1.0923	4.1311	2.3302		1.7847	1.7868
H8	2.6766	2.6603	2.0838	1.0935	3.7146	2.9164	1.7847		1.7743
H9	2.8380	2.9652	2.1092	1.0961	3.8130	2.7768	1.7868	1.7743

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	121.333	C1	N3	H6	118.255
O2	C1	N3	123.795	O2	C1	H5	122.795
N3	C1	H5	113.408	N3	C4	H7	108.942
N3	C4	H8	109.391	N3	C4	H9	111.290
C4	N3	H6	120.021	H7	C4	H8	109.472
H7	C4	H9	109.470	H8	C4	H9	108.255

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.750
2	O	-0.486
3	N	-0.081
4	C	0.915
5	H	-0.289
6	H	-0.161
7	H	-0.193
8	H	-0.262
9	H	-0.193

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

	x	y	z	Total
	-2.983	2.635	-0.000	3.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.896	2.781	0.000
y	2.781	-22.538	-0.000
z	0.000	-0.000	-24.973

Traceless
	x	y	z
x	-2.141	2.781	0.000
y	2.781	2.897	-0.000
z	0.000	-0.000	-0.756

Polar
3z²-r²	-1.512
x²-y²	-3.358
xy	2.781
xz	0.000
yz	-0.000

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

	x	y	z
x	7.146	-0.094	0.000
y	-0.094	6.011	0.000
z	0.000	0.000	4.351

<r²> (average value of r²) Å²

<r²>	78.285
(<r²>)^1/2	8.848

	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: B1B95/aug-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)