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 LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-245.936804
Energy at 298.15K	-245.942357
HF Energy	-245.936804
Nuclear repulsion energy	158.265493

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3031	7.33
2	A'	2897	2851	42.68
3	A'	2865	2819	24.63
4	A'	2333	2296	0.81
5	A'	1446	1423	9.12
6	A'	1412	1389	13.76
7	A'	1399	1377	0.45
8	A'	1342	1320	24.74
9	A'	1219	1199	149.24
10	A'	1162	1144	11.66
11	A'	1029	1012	30.82
12	A'	950	935	3.82
13	A'	547	539	1.46
14	A'	376	370	1.82
15	A'	177	174	2.44
16	A"	2950	2903	36.35
17	A"	2883	2837	25.47
18	A"	1405	1383	12.37
19	A"	1198	1179	5.65
20	A"	1141	1123	1.68
21	A"	981	965	0.33
22	A"	381	375	1.33
23	A"	239	235	3.11
24	A"	93	92	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16752.7 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 16484.6 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 LSDA/6-31G(2df,p)

A	B	C
1.00913	0.08371	0.07966

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.100	-0.329	0.000
O2	-0.737	-0.614	0.000
C3	0.000	0.559	0.000
C4	1.415	0.260	0.000
N5	2.557	0.053	0.000
H6	-2.640	-1.288	0.000
H7	-2.398	0.254	0.899
H8	-2.398	0.254	-0.899
H9	-0.231	1.191	-0.891
H10	-0.231	1.191	0.891

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.3928	2.2801	3.5644	4.6729	1.1001	1.1120	1.1120	2.5684	2.5684
O2	1.3928		1.3854	2.3228	3.3608	2.0189	2.0791	2.0791	2.0756	2.0756
C3	2.2801	1.3854		1.4466	2.6069	3.2218	2.5795	2.5795	1.1167	1.1167
C4	3.5644	2.3228	1.4466		1.1605	4.3405	3.9183	3.9183	2.0911	2.0911
N5	4.6729	3.3608	2.6069	1.1605		5.3673	5.0406	5.0406	3.1409	3.1409
H6	1.1001	2.0189	3.2218	4.3405	5.3673		1.8005	1.8005	3.5692	3.5692
H7	1.1120	2.0791	2.5795	3.9183	5.0406	1.8005		1.7974	2.9629	2.3611
H8	1.1120	2.0791	2.5795	3.9183	5.0406	1.8005	1.7974		2.3611	2.9629
H9	2.5684	2.0756	1.1167	2.0911	3.1409	3.5692	2.9629	2.3611		1.7827
H10	2.5684	2.0756	1.1167	2.0911	3.1409	3.5692	2.3611	2.9629	1.7827

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.313	O2	C1	H6	107.582
O2	C1	H7	111.717	O2	C1	H8	111.717
O2	C3	C4	110.185	O2	C3	H9	111.652
O2	C3	H10	111.652	C3	C4	N5	178.332
C4	C3	H9	108.644	C4	C3	H10	108.644
H6	C1	H7	108.964	H6	C1	H8	108.964
H7	C1	H8	107.840	H9	C3	H10	105.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.363
2	O	-0.128
3	C	-0.289
4	C	0.252
5	N	-0.271
6	H	0.178
7	H	0.142
8	H	0.142
9	H	0.168
10	H	0.168

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

	x	y	z	Total
	-4.162	1.532	0.000	4.435
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.818	0.674	0.000
y	0.674	-28.879	0.000
z	0.000	0.000	-28.920

Traceless
	x	y	z
x	-6.919	0.674	0.000
y	0.674	3.490	0.000
z	0.000	0.000	3.428

Polar
3z²-r²	6.856
x²-y²	-6.939
xy	0.674
xz	0.000
yz	0.000

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

	x	y	z
x	8.593	0.039	0.000
y	0.039	5.061	0.000
z	0.000	0.000	4.838

<r²> (average value of r²) Å²

<r²>	140.466
(<r²>)^1/2	11.852

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31G(2df,p)

	hartrees
Energy at 0K	-245.940057
Energy at 298.15K	-245.945695
HF Energy	-245.940057
Nuclear repulsion energy	161.660299

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3034	7.17
2	A	3019	2971	1.63
3	A	2971	2924	23.15
4	A	2908	2862	34.42
5	A	2881	2835	25.21
6	A	2312	2275	0.38
7	A	1437	1414	9.94
8	A	1407	1385	9.88
9	A	1405	1382	5.44
10	A	1379	1357	12.60
11	A	1321	1300	7.58
12	A	1254	1234	12.99
13	A	1207	1187	111.26
14	A	1150	1132	9.80
15	A	1140	1122	1.85
16	A	993	977	23.05
17	A	969	954	8.33
18	A	911	896	10.93
19	A	603	593	2.34
20	A	384	378	1.77
21	A	363	357	1.76
22	A	255	251	7.06
23	A	182	179	4.71
24	A	122	120	8.06

Unscaled Zero Point Vibrational Energy (zpe) 16828.7 cm^-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 16559.4 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(2df,p)

A	B	C
0.39543	0.11897	0.09908

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

Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.485	-0.789	0.134
O2	1.084	0.427	-0.428
C3	-0.039	0.938	0.199
C4	-1.209	0.081	0.039
N5	-2.112	-0.636	-0.100
H6	2.383	-1.121	-0.407
H7	0.695	-1.563	0.039
H8	1.731	-0.675	1.212
H9	-0.251	1.928	-0.243
H10	0.126	1.089	1.292

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.3982	2.3042	2.8324	3.6082	1.0999	1.1100	1.1114	3.2460	2.5911
O2	1.3982		1.3843	2.3656	3.3847	2.0207	2.0804	2.0788	2.0173	2.0774
C3	2.3042	1.3843		1.4589	2.6200	3.2362	2.6110	2.5999	1.1047	1.1158
C4	2.8324	2.3656	1.4589		1.1617	3.8138	2.5150	3.2539	2.0999	2.0898
N5	3.6082	3.3847	2.6200	1.1617		4.5320	2.9595	4.0610	3.1718	3.1497
H6	1.0999	2.0207	3.2362	3.8138	4.5320		1.8012	1.8018	4.0323	3.5868
H7	1.1100	2.0804	2.6110	2.5150	2.9595	1.8012		1.7993	3.6275	2.9873
H8	1.1114	2.0788	2.5999	3.2539	4.0610	1.8018	1.7993		3.5801	2.3857
H9	3.2460	2.0173	1.1047	2.0999	3.1718	4.0323	3.6275	3.5801		1.7897
H10	2.5911	2.0774	1.1158	2.0898	3.1497	3.5868	2.9873	2.3857	1.7897

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.807	O2	C1	H6	107.372
O2	C1	H7	111.572	O2	C1	H8	111.343
O2	C3	C4	112.589	O2	C3	H9	107.760
O2	C3	H10	111.943	C3	C4	N5	177.749
C4	C3	H9	109.216	C4	C3	H10	107.776
H6	C1	H7	109.185	H6	C1	H8	109.137
H7	C1	H8	108.193	H9	C3	H10	107.410

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.383
2	O	-0.117
3	C	-0.300
4	C	0.233
5	N	-0.278
6	H	0.176
7	H	0.166
8	H	0.141
9	H	0.198
10	H	0.166

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

	x	y	z	Total
	2.441	1.312	1.193	3.017
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.620	-5.114	0.399
y	-5.114	-27.627	0.473
z	0.399	0.473	-29.332

Traceless
	x	y	z
x	-7.140	-5.114	0.399
y	-5.114	4.849	0.473
z	0.399	0.473	2.291

Polar
3z²-r²	4.582
x²-y²	-7.993
xy	-5.114
xz	0.399
yz	0.473

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

	x	y	z
x	7.241	0.348	0.205
y	0.348	5.982	0.228
z	0.205	0.228	4.807

<r²> (average value of r²) Å²

<r²>	118.810
(<r²>)^1/2	10.900

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: LSDA/6-31G(2df,p)

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: LSDA/6-31G(2df,p)

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)