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 mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-247.284737
Energy at 298.15K	-247.290313
HF Energy	-247.284737
Nuclear repulsion energy	157.888903

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3026	12.94
2	A'	3007	2881	53.07
3	A'	2996	2870	22.89
4	A'	2395	2295	0.80
5	A'	1509	1446	9.02
6	A'	1491	1428	6.45
7	A'	1476	1414	0.10
8	A'	1412	1352	33.26
9	A'	1233	1181	64.25
10	A'	1179	1130	125.31
11	A'	1016	974	32.18
12	A'	960	920	5.46
13	A'	554	531	2.04
14	A'	376	360	2.07
15	A'	181	174	2.74
16	A"	3061	2932	38.76
17	A"	3024	2897	20.73
18	A"	1490	1428	9.50
19	A"	1266	1213	3.29
20	A"	1182	1132	2.88
21	A"	1029	986	1.10
22	A"	377	361	1.88
23	A"	219	210	3.90
24	A"	88	84	0.00

Unscaled Zero Point Vibrational Energy (zpe) 17338.1 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 16611.6 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 mPW1PW91/aug-cc-pVTZ

A	B	C
1.00831	0.08283	0.07882

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.119	-0.371	0.000
O2	-0.731	-0.612	0.000
C3	0.000	0.579	0.000
C4	1.428	0.279	0.000
N5	2.558	0.081	0.000
H6	-2.608	-1.341	0.000
H7	-2.428	0.186	0.891
H8	-2.428	0.186	-0.891
H9	-0.223	1.189	-0.885
H10	-0.223	1.189	0.885

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4081	2.3221	3.6060	4.6988	1.0865	1.0955	1.0955	2.6105	2.6105
O2	1.4081		1.3969	2.3357	3.3617	2.0137	2.0754	2.0754	2.0700	2.0700
C3	2.3221	1.3969		1.4592	2.6059	3.2387	2.6156	2.6156	1.0982	1.0982
C4	3.6060	2.3357	1.4592		1.1471	4.3492	3.9583	3.9583	2.0826	2.0826
N5	4.6988	3.3617	2.6059	1.1471		5.3587	5.0657	5.0657	3.1213	3.1213
H6	1.0865	2.0137	3.2387	4.3492	5.3587		1.7777	1.7777	3.5887	3.5887
H7	1.0955	2.0754	2.6156	3.9583	5.0657	1.7777		1.7822	3.0039	2.4224
H8	1.0955	2.0754	2.6156	3.9583	5.0657	1.7777	1.7822		2.4224	3.0039
H9	2.6105	2.0700	1.0982	2.0826	3.1213	3.5887	3.0039	2.4224		1.7704
H10	2.6105	2.0700	1.0982	2.0826	3.1213	3.5887	2.4224	3.0039	1.7704

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.754	O2	C1	H6	106.945
O2	C1	H7	111.373	O2	C1	H8	111.373
O2	C3	C4	109.712	O2	C3	H9	111.563
O2	C3	H10	111.563	C3	C4	N5	178.029
C4	C3	H9	108.223	C4	C3	H10	108.223
H6	C1	H7	109.115	H6	C1	H8	109.115
H7	C1	H8	108.862	H9	C3	H10	107.429

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.534
2	O	-0.448
3	C	0.130
4	C	0.185
5	N	-0.552
6	H	0.239
7	H	0.245
8	H	0.245
9	H	0.245
10	H	0.245

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

	x	y	z	Total
	-4.499	1.684	0.000	4.803
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.745	0.587	0.000
y	0.587	-29.397	0.000
z	0.000	0.000	-29.195

Traceless
	x	y	z
x	-7.449	0.587	0.000
y	0.587	3.573	0.000
z	0.000	0.000	3.876

Polar
3z²-r²	7.752
x²-y²	-7.348
xy	0.587
xz	0.000
yz	0.000

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

	x	y	z
x	9.341	0.070	0.000
y	0.070	5.991	0.000
z	0.000	0.000	5.630

<r²> (average value of r²) Å²

<r²>	141.989
(<r²>)^1/2	11.916

Conformer 2 (C1)

Jump to S1C1

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-247.286707
Energy at 298.15K	-247.292378
HF Energy	-247.286707
Nuclear repulsion energy	160.719606

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 mPW1PW91/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3160	3027	13.60
2	A	3118	2987	2.87
3	A	3078	2950	28.18
4	A	3016	2890	37.48
5	A	3014	2888	27.12
6	A	2378	2278	0.31
7	A	1506	1442	10.40
8	A	1492	1429	8.79
9	A	1481	1419	2.66
10	A	1469	1407	5.19
11	A	1390	1332	13.69
12	A	1316	1261	8.40
13	A	1226	1175	59.81
14	A	1183	1134	15.88
15	A	1173	1123	80.08
16	A	1032	989	7.70
17	A	962	922	30.98
18	A	911	873	15.44
19	A	607	582	1.58
20	A	386	370	2.35
21	A	367	352	1.96
22	A	252	242	11.03
23	A	174	167	3.08
24	A	115	110	8.79

Unscaled Zero Point Vibrational Energy (zpe) 17402.5 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 16673.4 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 mPW1PW91/aug-cc-pVTZ

A	B	C
0.40734	0.11351	0.09591

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.567	-0.762	0.133
O2	1.074	0.435	-0.430
C3	-0.068	0.921	0.206
C4	-1.241	0.050	0.034
N5	-2.151	-0.638	-0.095
H6	2.468	-1.018	-0.416
H7	0.843	-1.577	0.039
H8	1.815	-0.625	1.191
H9	-0.294	1.893	-0.231
H10	0.093	1.061	1.282

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4123	2.3471	2.9242	3.7269	1.0865	1.0935	1.0951	3.2628	2.6102
O2	1.4123		1.3939	2.3920	3.4153	2.0145	2.0786	2.0744	2.0089	2.0699
C3	2.3471	1.3939		1.4710	2.6190	3.2524	2.6634	2.6281	1.0897	1.0973
C4	2.9242	2.3920	1.4710		1.1480	3.8859	2.6434	3.3368	2.0891	2.0875
N5	3.7269	3.4153	2.6190	1.1480		4.6461	3.1409	4.1698	3.1419	3.1330
H6	1.0865	2.0145	3.2524	3.8859	4.6461		1.7772	1.7788	4.0177	3.5844
H7	1.0935	2.0786	2.6634	2.6434	3.1409	1.7772		1.7830	3.6612	3.0106
H8	1.0951	2.0744	2.6281	3.3368	4.1698	1.7788	1.7830		3.5796	2.4117
H9	3.2628	2.0089	1.0897	2.0891	3.1419	4.0177	3.6612	3.5796		1.7700
H10	2.6102	2.0699	1.0973	2.0875	3.1330	3.5844	3.0106	2.4117	1.7700

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.516	O2	C1	H6	106.724
O2	C1	H7	111.460	O2	C1	H8	111.012
O2	C3	C4	113.190	O2	C3	H9	107.336
O2	C3	H10	111.827	C3	C4	N5	179.485
C4	C3	H9	108.421	C4	C3	H10	107.852
H6	C1	H7	109.223	H6	C1	H8	109.250
H7	C1	H8	109.114	H9	C3	H10	108.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.539
2	O	-0.473
3	C	0.121
4	C	0.194
5	N	-0.530
6	H	0.223
7	H	0.268
8	H	0.245
9	H	0.263
10	H	0.227

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

	x	y	z	Total
	2.657	1.327	1.390	3.279
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.570	-5.547	0.614
y	-5.547	-28.184	0.647
z	0.614	0.647	-29.815

Traceless
	x	y	z
x	-7.571	-5.547	0.614
y	-5.547	5.009	0.647
z	0.614	0.647	2.562

Polar
3z²-r²	5.124
x²-y²	-8.386
xy	-5.547
xz	0.614
yz	0.647

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

	x	y	z
x	8.087	0.361	0.148
y	0.361	6.678	0.142
z	0.148	0.142	5.678

<r²> (average value of r²) Å²

<r²>	122.263
(<r²>)^1/2	11.057

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: mPW1PW91/aug-cc-pVTZ

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: mPW1PW91/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)