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/3-21G

	hartrees
Energy at 0K	-245.898260
Energy at 298.15K	-245.903941
HF Energy	-245.898260
Nuclear repulsion energy	155.132737

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3040	15.24
2	A'	3003	2898	43.16
3	A'	2991	2886	18.85
4	A'	2367	2283	0.55
5	A'	1579	1524	6.10
6	A'	1562	1507	8.05
7	A'	1508	1455	0.90
8	A'	1424	1374	26.89
9	A'	1191	1149	7.99
10	A'	1087	1049	114.93
11	A'	958	924	3.67
12	A'	917	885	23.59
13	A'	584	564	1.11
14	A'	379	366	1.77
15	A'	185	178	0.73
16	A"	3047	2940	55.35
17	A"	3013	2907	31.35
18	A"	1550	1496	10.30
19	A"	1279	1234	0.56
20	A"	1164	1123	1.38
21	A"	1057	1020	1.40
22	A"	461	445	0.09
23	A"	241	233	5.33
24	A"	93	89	0.76

Unscaled Zero Point Vibrational Energy (zpe) 17394.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 16784.1 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/3-21G

A	B	C
0.91886	0.08129	0.07687

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.150	-0.440	0.000
O2	-0.704	-0.647	0.000
C3	0.000	0.627	0.000
C4	1.431	0.341	0.000
N5	2.570	0.110	0.000
H6	-2.586	-1.440	0.000
H7	-2.485	0.106	0.894
H8	-2.485	0.106	-0.894
H9	-0.248	1.229	-0.889
H10	-0.248	1.229	0.889

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4607	2.4000	3.6649	4.7519	1.0907	1.0997	1.0997	2.6817	2.6817
O2	1.4607		1.4556	2.3523	3.3604	2.0422	2.1303	2.1303	2.1255	2.1255
C3	2.4000	1.4556		1.4595	2.6218	3.3103	2.6918	2.6918	1.1018	1.1018
C4	3.6649	2.3523	1.4595		1.1623	4.3938	4.0236	4.0236	2.0974	2.0974
N5	4.7519	3.3604	2.6218	1.1623		5.3839	5.1336	5.1336	3.1601	3.1601
H6	1.0907	2.0422	3.3103	4.3938	5.3839		1.7882	1.7882	3.6575	3.6575
H7	1.0997	2.1303	2.6918	4.0236	5.1336	1.7882		1.7878	3.0730	2.5030
H8	1.0997	2.1303	2.6918	4.0236	5.1336	1.7882	1.7878		2.5030	3.0730
H9	2.6817	2.1255	1.1018	2.0974	3.1601	3.6575	3.0730	2.5030		1.7777
H10	2.6817	2.1255	1.1018	2.0974	3.1601	3.6575	2.5030	3.0730	1.7777

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.761	O2	C1	H6	105.419
O2	C1	H7	111.848	O2	C1	H8	111.848
O2	C3	C4	107.593	O2	C3	H9	111.678
O2	C3	H10	111.678	C3	C4	N5	179.864
C4	C3	H9	109.151	C4	C3	H10	109.151
H6	C1	H7	109.450	H6	C1	H8	109.450
H7	C1	H8	108.754	H9	C3	H10	107.551

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.324
2	O	-0.461
3	C	-0.139
4	C	0.343
5	N	-0.468
6	H	0.223
7	H	0.184
8	H	0.184
9	H	0.229
10	H	0.229

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

	x	y	z	Total
	-4.208	1.873	0.000	4.606
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.762	0.726	0.000
y	0.726	-28.908	0.000
z	0.000	0.000	-29.132

Traceless
	x	y	z
x	-5.742	0.726	0.000
y	0.726	3.039	0.000
z	0.000	0.000	2.703

Polar
3z²-r²	5.405
x²-y²	-5.854
xy	0.726
xz	0.000
yz	0.000

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

	x	y	z
x	7.538	0.136	0.000
y	0.136	4.240	0.000
z	0.000	0.000	3.860

<r²> (average value of r²) Å²

<r²>	144.648
(<r²>)^1/2	12.027

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-245.902071
Energy at 298.15K	-245.907832
HF Energy	-245.902071
Nuclear repulsion energy	157.972721

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3042	16.14
2	A	3114	3004	3.68
3	A	3069	2962	38.81
4	A	3014	2909	38.46
5	A	3008	2903	22.75
6	A	2345	2263	0.74
7	A	1576	1520	10.72
8	A	1550	1496	11.23
9	A	1532	1478	6.72
10	A	1505	1453	0.67
11	A	1397	1348	6.36
12	A	1323	1276	3.13
13	A	1198	1156	2.70
14	A	1164	1123	1.27
15	A	1092	1054	88.09
16	A	1034	998	13.55
17	A	907	875	26.49
18	A	877	846	14.87
19	A	620	599	1.74
20	A	443	428	0.55
21	A	386	372	4.02
22	A	262	253	10.60
23	A	190	184	3.82
24	A	124	119	9.86

Unscaled Zero Point Vibrational Energy (zpe) 17441.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 16828.9 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/3-21G

A	B	C
0.37960	0.11214	0.09384

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.577	-0.790	0.143
O2	1.095	0.462	-0.447
C3	-0.098	0.950	0.220
C4	-1.254	0.059	0.044
N5	-2.145	-0.673	-0.110
H6	2.475	-1.050	-0.419
H7	0.837	-1.594	0.047
H8	1.831	-0.663	1.205
H9	-0.313	1.922	-0.232
H10	0.068	1.093	1.300

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4658	2.4164	2.9578	3.7323	1.0907	1.0972	1.0993	3.3272	2.6762
O2	1.4658		1.4516	2.4337	3.4497	2.0468	2.1305	2.1296	2.0402	2.1225
C3	2.4164	1.4516		1.4698	2.6330	3.3206	2.7157	2.6998	1.0937	1.1012
C4	2.9578	2.4337	1.4698		1.1635	3.9181	2.6659	3.3746	2.1049	2.0961
N5	3.7323	3.4497	2.6330	1.1635		4.6452	3.1244	4.1875	3.1790	3.1628
H6	1.0907	2.0468	3.3206	3.9181	4.6452		1.7881	1.7897	4.0793	3.6524
H7	1.0972	2.1305	2.7157	2.6659	3.1244	1.7881		1.7882	3.7101	3.0630
H8	1.0993	2.1296	2.6998	3.3746	4.1875	1.7897	1.7882		3.6525	2.4899
H9	3.3272	2.0402	1.0937	2.1049	3.1790	4.0793	3.7101	3.6525		1.7822
H10	2.6762	2.1225	1.1012	2.0961	3.1628	3.6524	3.0630	2.4899	1.7822

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.841	O2	C1	H6	105.442
O2	C1	H7	111.648	O2	C1	H8	111.447
O2	C3	C4	112.826	O2	C3	H9	105.696
O2	C3	H10	111.753	C3	C4	N5	178.024
C4	C3	H9	109.513	C4	C3	H10	108.372
H6	C1	H7	109.625	H6	C1	H8	109.615
H7	C1	H8	109.000	H9	C3	H10	108.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.339
2	O	-0.453
3	C	-0.171
4	C	0.328
5	N	-0.468
6	H	0.221
7	H	0.205
8	H	0.183
9	H	0.264
10	H	0.229

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

	x	y	z	Total
	2.119	1.003	1.555	2.813
CHELPG
AIM
ESP	4.201	1.906	0.000	4.613

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.495	-5.945	0.682
y	-5.945	-27.816	0.585
z	0.682	0.585	-29.592

Traceless
	x	y	z
x	-6.791	-5.945	0.682
y	-5.945	4.727	0.585
z	0.682	0.585	2.064

Polar
3z²-r²	4.127
x²-y²	-7.678
xy	-5.945
xz	0.682
yz	0.585

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

	x	y	z
x	6.253	0.336	0.160
y	0.336	5.057	0.191
z	0.160	0.191	3.894

<r²> (average value of r²) Å²

<r²>	124.353
(<r²>)^1/2	11.151

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)