CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-247.025748
Energy at 298.15K	-247.031364
HF Energy	-247.025748
Nuclear repulsion energy	157.856966

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3039	19.22
2	A'	3008	2883	58.99
3	A'	2998	2874	26.00
4	A'	2402	2303	0.58
5	A'	1531	1468	7.49
6	A'	1508	1446	11.11
7	A'	1491	1429	0.14
8	A'	1430	1370	35.37
9	A'	1246	1194	68.21
10	A'	1192	1143	118.26
11	A'	1029	986	37.39
12	A'	969	929	6.25
13	A'	560	537	1.57
14	A'	383	367	1.86
15	A'	183	175	2.28
16	A"	3062	2935	55.36
17	A"	3028	2902	36.82
18	A"	1503	1441	11.66
19	A"	1282	1229	4.12
20	A"	1195	1145	3.04
21	A"	1038	995	1.88
22	A"	385	369	1.46
23	A"	234	224	4.61
24	A"	90	87	0.05

Unscaled Zero Point Vibrational Energy (zpe) 17458.5 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 16734.0 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 PBE1PBE/6-311G*

A	B	C
1.00156	0.08298	0.07892

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.117	-0.359	0.000
O2	-0.733	-0.608	0.000
C3	0.000	0.580	0.000
C4	1.427	0.273	0.000
N5	2.559	0.063	0.000
H6	-2.611	-1.330	0.000
H7	-2.426	0.201	0.893
H8	-2.426	0.201	-0.893
H9	-0.222	1.195	-0.886
H10	-0.222	1.195	0.886

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4056	2.3156	3.5999	4.6944	1.0890	1.0989	1.0989	2.6063	2.6063
O2	1.4056		1.3956	2.3331	3.3597	2.0116	2.0779	2.0779	2.0729	2.0729
C3	2.3156	1.3956		1.4597	2.6102	3.2346	2.6129	2.6129	1.1015	1.1015
C4	3.5999	2.3331	1.4597		1.1508	4.3446	3.9561	3.9561	2.0866	2.0866
N5	4.6944	3.3597	2.6102	1.1508		5.3540	5.0660	5.0660	3.1298	3.1298
H6	1.0890	2.0116	3.2346	4.3446	5.3540		1.7820	1.7820	3.5872	3.5872
H7	1.0989	2.0779	2.6129	3.9561	5.0660	1.7820		1.7864	3.0024	2.4181
H8	1.0989	2.0779	2.6129	3.9561	5.0660	1.7820	1.7864		2.4181	3.0024
H9	2.6063	2.0729	1.1015	2.0866	3.1298	3.5872	3.0024	2.4181		1.7729
H10	2.6063	2.0729	1.1015	2.0866	3.1298	3.5872	2.4181	3.0024	1.7729

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.516	O2	C1	H6	106.806
O2	C1	H7	111.546	O2	C1	H8	111.546
O2	C3	C4	109.574	O2	C3	H9	111.683
O2	C3	H10	111.683	C3	C4	N5	178.380
C4	C3	H9	108.297	C4	C3	H10	108.297
H6	C1	H7	109.069	H6	C1	H8	109.069
H7	C1	H8	108.740	H9	C3	H10	107.177

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.478
2	O	-0.312
3	C	-0.231
4	C	0.128
5	N	-0.265
6	H	0.245
7	H	0.213
8	H	0.213
9	H	0.244
10	H	0.244

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

	x	y	z	Total
	-4.364	1.751	0.000	4.702
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.055	0.696	0.000
y	0.696	-29.219	0.000
z	0.000	0.000	-29.183

Traceless
	x	y	z
x	-6.854	0.696	0.000
y	0.696	3.400	0.000
z	0.000	0.000	3.453

Polar
3z²-r²	6.907
x²-y²	-6.836
xy	0.696
xz	0.000
yz	0.000

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

	x	y	z
x	8.124	0.000	0.000
y	0.000	4.844	0.000
z	0.000	0.000	4.555

<r²> (average value of r²) Å²

<r²>	141.678
(<r²>)^1/2	11.903

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-247.028257
Energy at 298.15K	-247.033959
HF Energy	-247.028257
Nuclear repulsion energy	160.646875

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 PBE1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3040	20.46
2	A	3132	3002	5.40
3	A	3081	2953	41.77
4	A	3019	2893	44.69
5	A	3014	2889	33.35
6	A	2384	2285	0.18
7	A	1524	1460	11.73
8	A	1506	1443	9.27
9	A	1496	1434	4.17
10	A	1480	1419	5.76
11	A	1403	1345	13.88
12	A	1330	1275	9.72
13	A	1239	1187	62.53
14	A	1196	1146	19.38
15	A	1185	1135	74.79
16	A	1041	998	8.53
17	A	975	934	33.03
18	A	916	878	18.59
19	A	612	587	1.82
20	A	395	378	2.41
21	A	372	356	1.37
22	A	259	248	11.09
23	A	179	172	3.43
24	A	119	114	8.63

Unscaled Zero Point Vibrational Energy (zpe) 17512.3 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 16785.6 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 PBE1PBE/6-311G*

A	B	C
0.40718	0.11344	0.09595

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.563	-0.762	0.135
O2	1.074	0.432	-0.434
C3	-0.063	0.919	0.207
C4	-1.241	0.054	0.036
N5	-2.154	-0.636	-0.096
H6	2.467	-1.022	-0.414
H7	0.838	-1.580	0.042
H8	1.811	-0.624	1.196
H9	-0.283	1.897	-0.228
H10	0.103	1.058	1.286

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4102	2.3398	2.9221	3.7260	1.0890	1.0968	1.0985	3.2571	2.6019
O2	1.4102		1.3929	2.3926	3.4168	2.0134	2.0813	2.0771	2.0074	2.0722
C3	2.3398	1.3929		1.4721	2.6237	3.2483	2.6620	2.6209	1.0922	1.1008
C4	2.9221	2.3926	1.4721		1.1517	3.8872	2.6447	3.3347	2.0940	2.0924
N5	3.7260	3.4168	2.6237	1.1517		4.6478	3.1404	4.1700	3.1519	3.1422
H6	1.0890	2.0134	3.2483	3.8872	4.6478		1.7813	1.7834	4.0143	3.5782
H7	1.0968	2.0813	2.6620	2.6447	3.1404	1.7813		1.7870	3.6633	3.0081
H8	1.0985	2.0771	2.6209	3.3347	4.1700	1.7834	1.7870		3.5725	2.3986
H9	3.2571	2.0074	1.0922	2.0940	3.1519	4.0143	3.6633	3.5725		1.7730
H10	2.6019	2.0722	1.1008	2.0924	3.1422	3.5782	3.0081	2.3986	1.7730

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.170	O2	C1	H6	106.634
O2	C1	H7	111.624	O2	C1	H8	111.163
O2	C3	C4	113.227	O2	C3	H9	107.136
O2	C3	H10	111.862	C3	C4	N5	179.195
C4	C3	H9	108.585	C4	C3	H10	107.960
H6	C1	H7	109.161	H6	C1	H8	109.220
H7	C1	H8	108.977	H9	C3	H10	107.902

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.486
2	O	-0.304
3	C	-0.283
4	C	0.134
5	N	-0.270
6	H	0.240
7	H	0.237
8	H	0.210
9	H	0.272
10	H	0.252

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

	x	y	z	Total
	2.542	1.238	1.404	3.157
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.175	-5.537	0.601
y	-5.537	-27.976	0.592
z	0.601	0.592	-29.722

Traceless
	x	y	z
x	-7.326	-5.537	0.601
y	-5.537	4.972	0.592
z	0.601	0.592	2.354

Polar
3z²-r²	4.708
x²-y²	-8.199
xy	-5.537
xz	0.601
yz	0.592

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

	x	y	z
x	6.935	0.451	0.174
y	0.451	5.627	0.228
z	0.174	0.228	4.564

<r²> (average value of r²) Å²

<r²>	122.128
(<r²>)^1/2	11.051

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBE1PBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 CH3OCH2CN (Methoxyacetonitrile)

using model chemistry: PBE1PBE/6-311G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)