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 PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-245.597872
Energy at 298.15K	-245.603475
HF Energy	-245.597872
Nuclear repulsion energy	154.262617

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 PBEPBEultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3080	3052	13.45
2	A'	2918	2891	45.80
3	A'	2899	2872	23.49
4	A'	2273	2252	0.77
5	A'	1531	1517	7.50
6	A'	1507	1493	10.08
7	A'	1454	1441	0.95
8	A'	1365	1353	20.75
9	A'	1147	1137	3.86
10	A'	1048	1038	107.04
11	A'	938	930	1.21
12	A'	893	885	20.95
13	A'	571	566	0.81
14	A'	371	367	1.32
15	A'	178	177	0.63
16	A"	2964	2937	56.58
17	A"	2918	2892	35.29
18	A"	1497	1483	11.71
19	A"	1226	1215	0.52
20	A"	1126	1115	0.65
21	A"	1018	1008	0.82
22	A"	453	448	0.00
23	A"	245	243	4.69
24	A"	90	89	0.56

Unscaled Zero Point Vibrational Energy (zpe) 16855.1 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 16701.7 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 PBEPBEultrafine/3-21G

A	B	C
0.90588	0.08069	0.07628

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.157	-0.412	0.000
O2	-0.710	-0.662	0.000
C3	0.000	0.620	0.000
C4	1.434	0.333	0.000
N5	2.586	0.100	0.000
H6	-2.623	-1.408	0.000
H7	-2.482	0.148	0.901
H8	-2.482	0.148	-0.901
H9	-0.250	1.231	-0.896
H10	-0.250	1.231	0.896

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4688	2.3913	3.6673	4.7707	1.1000	1.1100	1.1100	2.6721	2.6721
O2	1.4688		1.4660	2.3635	3.3828	2.0536	2.1476	2.1476	2.1448	2.1448
C3	2.3913	1.4660		1.4622	2.6381	3.3160	2.6828	2.6828	1.1131	1.1131
C4	3.6673	2.3635	1.4622		1.1759	4.4149	4.0228	4.0228	2.1081	2.1081
N5	4.7707	3.3828	2.6381	1.1759		5.4231	5.1484	5.1484	3.1823	3.1823
H6	1.1000	2.0536	3.3160	4.4149	5.4231		1.8042	1.8042	3.6608	3.6608
H7	1.1100	2.1476	2.6828	4.0228	5.1484	1.8042		1.8024	3.0640	2.4812
H8	1.1100	2.1476	2.6828	4.0228	5.1484	1.8042	1.8024		2.4812	3.0640
H9	2.6721	2.1448	1.1131	2.1081	3.1823	3.6608	3.0640	2.4812		1.7930
H10	2.6721	2.1448	1.1131	2.1081	3.1823	3.6608	2.4812	3.0640	1.7930

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	109.136	O2	C1	H6	105.254
O2	C1	H7	112.026	O2	C1	H8	112.026
O2	C3	C4	107.636	O2	C3	H9	111.800
O2	C3	H10	111.800	C3	C4	N5	179.852
C4	C3	H9	109.135	C4	C3	H10	109.135
H6	C1	H7	109.453	H6	C1	H8	109.453
H7	C1	H8	108.559	H9	C3	H10	107.292

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.387
2	O	-0.410
3	C	-0.206
4	C	0.361
5	N	-0.470
6	H	0.235
7	H	0.197
8	H	0.197
9	H	0.242
10	H	0.242

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

	x	y	z	Total
	-4.079	1.794	0.000	4.456
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.598	0.696	0.000
y	0.696	-28.979	0.000
z	0.000	0.000	-29.249

Traceless
	x	y	z
x	-5.484	0.696	0.000
y	0.696	2.945	0.000
z	0.000	0.000	2.539

Polar
3z²-r²	5.078
x²-y²	-5.619
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	7.953	0.129	0.000
y	0.129	4.380	0.000
z	0.000	0.000	3.981

<r²> (average value of r²) Å²

<r²>	145.617
(<r²>)^1/2	12.067

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-245.602363
Energy at 298.15K	-245.608047
HF Energy	-245.602363
Nuclear repulsion energy	157.315295

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 PBEPBEultrafine/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3084	3056	14.04
2	A	3038	3010	2.96
3	A	2989	2962	38.36
4	A	2931	2904	38.85
5	A	2917	2891	27.85
6	A	2248	2227	0.70
7	A	1528	1514	11.94
8	A	1497	1484	12.50
9	A	1474	1460	8.85
10	A	1453	1440	1.16
11	A	1343	1331	4.11
12	A	1277	1266	2.98
13	A	1156	1146	1.30
14	A	1126	1116	0.92
15	A	1046	1036	80.92
16	A	998	989	9.78
17	A	889	881	19.96
18	A	858	850	13.69
19	A	606	601	1.84
20	A	433	429	1.01
21	A	376	373	3.75
22	A	260	258	8.82
23	A	188	186	4.33
24	A	124	123	8.74

Unscaled Zero Point Vibrational Energy (zpe) 16919.5 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 16765.5 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 PBEPBEultrafine/3-21G

A	B	C
0.37042	0.11283	0.09399

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.549	-0.809	0.147
O2	1.111	0.464	-0.455
C3	-0.085	0.959	0.225
C4	-1.247	0.073	0.046
N5	-2.144	-0.672	-0.116
H6	2.448	-1.100	-0.415
H7	0.776	-1.597	0.048
H8	1.802	-0.688	1.220
H9	-0.296	1.944	-0.227
H10	0.084	1.098	1.315

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4745	2.4088	2.9333	3.7042	1.0998	1.1074	1.1095	3.3348	2.6734
O2	1.4745		1.4619	2.4418	3.4637	2.0583	2.1470	2.1472	2.0545	2.1425
C3	2.4088	1.4619		1.4722	2.6490	3.3268	2.7029	2.6954	1.1036	1.1124
C4	2.9333	2.4418	1.4722		1.1775	3.9043	2.6234	3.3547	2.1162	2.1053
N5	3.7042	3.4637	2.6490	1.1775		4.6213	3.0671	4.1658	3.2049	3.1852
H6	1.0998	2.0583	3.3268	3.9043	4.6213		1.8043	1.8060	4.1026	3.6627
H7	1.1074	2.1470	2.7029	2.6234	3.0671	1.8043		1.8032	3.7094	3.0570
H8	1.1095	2.1472	2.6954	3.3547	4.1658	1.8060	1.8032		3.6636	2.4798
H9	3.3348	2.0545	1.1036	2.1162	3.2049	4.1026	3.7094	3.6636		1.7999
H10	2.6734	2.1425	1.1124	2.1053	3.1852	3.6627	3.0570	2.4798	1.7999

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.230	O2	C1	H6	105.242
O2	C1	H7	111.734	O2	C1	H8	111.614
O2	C3	C4	112.655	O2	C3	H9	105.567
O2	C3	H10	111.949	C3	C4	N5	177.414
C4	C3	H9	109.658	C4	C3	H10	108.287
H6	C1	H7	109.658	H6	C1	H8	109.667
H7	C1	H8	108.864	H9	C3	H10	108.630

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.403
2	O	-0.401
3	C	-0.241
4	C	0.348
5	N	-0.470
6	H	0.234
7	H	0.220
8	H	0.197
9	H	0.277
10	H	0.242

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

	x	y	z	Total
	2.099	1.000	1.470	2.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.399	-5.678	0.597
y	-5.678	-27.726	0.540
z	0.597	0.540	-29.636

Traceless
	x	y	z
x	-6.717	-5.678	0.597
y	-5.678	4.791	0.540
z	0.597	0.540	1.927

Polar
3z²-r²	3.853
x²-y²	-7.672
xy	-5.678
xz	0.597
yz	0.540

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

	x	y	z
x	6.545	0.344	0.171
y	0.344	5.269	0.206
z	0.171	0.206	4.024

<r²> (average value of r²) Å²

<r²>	124.276
(<r²>)^1/2	11.148

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBEPBEultrafine/3-21G

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: PBEPBEultrafine/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)