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 B3LYP/LANL2DZ

	hartrees
Energy at 0K	-247.215351
Energy at 298.15K	-247.220802
HF Energy	-247.215351
Nuclear repulsion energy	154.116497

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3061	21.69
2	A'	3012	2895	70.80
3	A'	3006	2890	34.29
4	A'	2297	2208	0.33
5	A'	1519	1461	9.67
6	A'	1504	1446	7.78
7	A'	1484	1427	0.37
8	A'	1417	1362	20.95
9	A'	1192	1146	11.36
10	A'	1100	1057	125.81
11	A'	959	922	1.44
12	A'	908	872	30.71
13	A'	536	515	0.76
14	A'	361	347	2.15
15	A'	177	170	0.83
16	A"	3087	2967	66.65
17	A"	3054	2935	36.51
18	A"	1508	1450	14.81
19	A"	1250	1201	1.10
20	A"	1150	1105	0.89
21	A"	1029	990	2.13
22	A"	377	362	0.04
23	A"	220	212	6.69
24	A"	79	76	1.13

Unscaled Zero Point Vibrational Energy (zpe) 17205.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 16537.6 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 B3LYP/LANL2DZ

A	B	C
0.94265	0.07921	0.07518

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.172	-0.455	0.000
O2	-0.723	-0.640	0.000
C3	0.000	0.620	0.000
C4	1.445	0.336	0.000
N5	2.607	0.137	0.000
H6	-2.597	-1.460	0.000
H7	-2.506	0.087	0.899
H8	-2.506	0.087	-0.899
H9	-0.244	1.220	-0.893
H10	-0.244	1.220	0.893

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4601	2.4231	3.7017	4.8152	1.0918	1.1013	1.1013	2.7049	2.7049
O2	1.4601		1.4526	2.3772	3.4197	2.0456	2.1247	2.1247	2.1177	2.1177
C3	2.4231	1.4526		1.4723	2.6513	3.3276	2.7154	2.7154	1.1033	1.1033
C4	3.7017	2.3772	1.4723		1.1792	4.4228	4.0594	4.0594	2.1052	2.1052
N5	4.8152	3.4197	2.6513	1.1792		5.4438	5.1918	5.1918	3.1779	3.1779
H6	1.0918	2.0456	3.3276	4.4228	5.4438		1.7914	1.7914	3.6764	3.6764
H7	1.1013	2.1247	2.7154	4.0594	5.1918	1.7914		1.7974	3.1002	2.5298
H8	1.1013	2.1247	2.7154	4.0594	5.1918	1.7914	1.7974		2.5298	3.1002
H9	2.7049	2.1177	1.1033	2.1052	3.1779	3.6764	3.1002	2.5298		1.7867
H10	2.7049	2.1177	1.1033	2.1052	3.1779	3.6764	2.5298	3.1002	1.7867

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.589	O2	C1	H6	105.661
O2	C1	H7	111.322	O2	C1	H8	111.322
O2	C3	C4	108.726	O2	C3	H9	111.165
O2	C3	H10	111.165	C3	C4	N5	178.552
C4	C3	H9	108.794	C4	C3	H10	108.794
H6	C1	H7	109.542	H6	C1	H8	109.542
H7	C1	H8	109.378	H9	C3	H10	108.139

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.445
2	O	-0.300
3	C	-0.211
4	C	-0.108
5	N	-0.011
6	H	0.239
7	H	0.198
8	H	0.198
9	H	0.220
10	H	0.220

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

	x	y	z	Total
	-4.815	2.217	0.000	5.301
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.634	0.512	0.000
y	0.512	-29.309	0.000
z	0.000	0.000	-29.080

Traceless
	x	y	z
x	-6.440	0.512	0.000
y	0.512	3.048	0.000
z	0.000	0.000	3.392

Polar
3z²-r²	6.784
x²-y²	-6.325
xy	0.512
xz	0.000
yz	0.000

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

	x	y	z
x	8.071	0.154	0.000
y	0.154	4.511	0.000
z	0.000	0.000	4.070

<r²> (average value of r²) Å²

<r²>	147.542
(<r²>)^1/2	12.147

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-247.218735
Energy at 298.15K	-247.224289
HF Energy	-247.218735
Nuclear repulsion energy	156.762503

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3061	22.77
2	A	3148	3026	6.27
3	A	3105	2985	52.97
4	A	3035	2917	41.22
5	A	3021	2903	49.14
6	A	2277	2188	0.02
7	A	1519	1460	15.18
8	A	1507	1449	13.74
9	A	1489	1431	7.46
10	A	1482	1425	3.76
11	A	1393	1339	5.77
12	A	1294	1244	4.31
13	A	1194	1147	8.36
14	A	1153	1109	2.11
15	A	1104	1062	99.49
16	A	1026	987	10.15
17	A	909	874	35.26
18	A	859	826	18.26
19	A	588	565	2.08
20	A	375	361	3.13
21	A	362	348	2.97
22	A	245	235	14.94
23	A	175	168	2.90
24	A	113	108	11.77

Unscaled Zero Point Vibrational Energy (zpe) 17278.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 16608.1 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 B3LYP/LANL2DZ

A	B	C
0.38500	0.10807	0.09092

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.624	-0.784	0.136
O2	1.101	0.460	-0.429
C3	-0.101	0.949	0.211
C4	-1.270	0.048	0.036
N5	-2.195	-0.672	-0.099
H6	2.551	-0.985	-0.404
H7	0.921	-1.616	-0.014
H8	1.836	-0.671	1.211
H9	-0.318	1.913	-0.258
H10	0.053	1.106	1.291

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4634	2.4465	3.0125	3.8273	1.0919	1.0990	1.1009	3.3470	2.7155
O2	1.4634		1.4470	2.4504	3.5000	2.0470	2.1242	2.1234	2.0380	2.1152
C3	2.4465	1.4470		1.4853	2.6654	3.3394	2.7698	2.7161	1.0942	1.1022
C4	3.0125	2.4504	1.4853		1.1801	3.9820	2.7512	3.3974	2.1145	2.1077
N5	3.8273	3.5000	2.6654	1.1801		4.7656	3.2564	4.2381	3.1987	3.1850
H6	1.0919	2.0470	3.3394	3.9820	4.7656		1.7909	1.7939	4.0802	3.6722
H7	1.0990	2.1242	2.7698	2.7512	3.2564	1.7909		1.7973	3.7479	3.1408
H8	1.1009	2.1234	2.7161	3.3974	4.2381	1.7939	1.7973		3.6709	2.5189
H9	3.3470	2.0380	1.0942	2.1145	3.1987	4.0802	3.7479	3.6709		1.7858
H10	2.7155	2.1152	1.1022	2.1077	3.1850	3.6722	3.1408	2.5189	1.7858

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	114.408	O2	C1	H6	105.542
O2	C1	H7	111.192	O2	C1	H8	111.014
O2	C3	C4	113.357	O2	C3	H9	105.800
O2	C3	H10	111.427	C3	C4	N5	179.661
C4	C3	H9	109.176	C4	C3	H10	108.181
H6	C1	H7	109.656	H6	C1	H8	109.789
H7	C1	H8	109.572	H9	C3	H10	108.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.456
2	O	-0.288
3	C	-0.243
4	C	-0.124
5	N	-0.015
6	H	0.236
7	H	0.223
8	H	0.196
9	H	0.255
10	H	0.217

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

	x	y	z	Total
	2.390	1.023	1.837	3.183
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.697	-6.734	1.050
y	-6.734	-28.038	0.823
z	1.050	0.823	-29.819

Traceless
	x	y	z
x	-7.769	-6.734	1.050
y	-6.734	5.221	0.823
z	1.050	0.823	2.548

Polar
3z²-r²	5.096
x²-y²	-8.660
xy	-6.734
xz	1.050
yz	0.823

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

	x	y	z
x	6.874	0.574	0.124
y	0.574	5.372	0.188
z	0.124	0.188	4.141

<r²> (average value of r²) Å²

<r²>	127.641
(<r²>)^1/2	11.298

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)