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/cc-pVTZ

	hartrees
Energy at 0K	-246.021807
Energy at 298.15K	-246.027324
HF Energy	-246.021807
Nuclear repulsion energy	158.427549

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3071	3038	6.31
2	A'	2895	2863	45.64
3	A'	2867	2836	24.93
4	A'	2332	2306	0.96
5	A'	1438	1422	11.05
6	A'	1409	1393	12.83
7	A'	1397	1381	0.47
8	A'	1341	1327	21.04
9	A'	1204	1190	147.34
10	A'	1156	1144	20.17
11	A'	1019	1007	34.08
12	A'	951	941	4.72
13	A'	545	539	1.22
14	A'	371	367	1.75
15	A'	174	172	2.44
16	A"	2947	2915	36.32
17	A"	2886	2854	22.55
18	A"	1404	1388	13.04
19	A"	1199	1186	5.20
20	A"	1135	1122	2.24
21	A"	977	966	0.62
22	A"	367	363	1.05
23	A"	228	225	3.41
24	A"	91	90	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16700.2 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 16518.2 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/cc-pVTZ

A	B	C
1.01405	0.08378	0.07975

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.100	-0.346	0.000
O2	-0.732	-0.621	0.000
C3	0.000	0.559	0.000
C4	1.414	0.272	0.000
N5	2.552	0.077	0.000
H6	-2.630	-1.305	0.000
H7	-2.398	0.231	0.898
H8	-2.398	0.231	-0.898
H9	-0.234	1.183	-0.891
H10	-0.234	1.183	0.891

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.3960	2.2866	3.5682	4.6709	1.0963	1.1078	1.1078	2.5714	2.5714
O2	1.3960		1.3882	2.3240	3.3565	2.0183	2.0757	2.0757	2.0724	2.0724
C3	2.2866	1.3882		1.4431	2.5967	3.2239	2.5810	2.5810	1.1127	1.1127
C4	3.5682	2.3240	1.4431		1.1539	4.3411	3.9163	3.9163	2.0835	2.0835
N5	4.6709	3.3565	2.5967	1.1539		5.3631	5.0324	5.0324	3.1268	3.1268
H6	1.0963	2.0183	3.2239	4.3411	5.3631		1.7948	1.7948	3.5674	3.5674
H7	1.1078	2.0757	2.5810	3.9163	5.0324	1.7948		1.7952	2.9640	2.3635
H8	1.1078	2.0757	2.5810	3.9163	5.0324	1.7948	1.7952		2.3635	2.9640
H9	2.5714	2.0724	1.1127	2.0835	3.1268	3.5674	2.9640	2.3635		1.7822
H10	2.5714	2.0724	1.1127	2.0835	3.1268	3.5674	2.3635	2.9640	1.7822

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.426	O2	C1	H6	107.547
O2	C1	H7	111.471	O2	C1	H8	111.471
O2	C3	C4	110.322	O2	C3	H9	111.450
O2	C3	H10	111.450	C3	C4	N5	178.236
C4	C3	H9	108.526	C4	C3	H10	108.526
H6	C1	H7	109.034	H6	C1	H8	109.034
H7	C1	H8	108.236	H9	C3	H10	106.423

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.155
2	O	-0.202
3	C	-0.007
4	C	-0.094
5	N	-0.022
6	H	0.133
7	H	0.077
8	H	0.077
9	H	0.096
10	H	0.096

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

	x	y	z	Total
	-4.334	1.582	0.000	4.614
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.485	0.668	0.000
y	0.668	-29.553	0.000
z	0.000	0.000	-29.550

Traceless
	x	y	z
x	-6.933	0.668	0.000
y	0.668	3.464	0.000
z	0.000	0.000	3.469

Polar
3z²-r²	6.937
x²-y²	-6.931
xy	0.668
xz	0.000
yz	0.000

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

	x	y	z
x	9.235	0.062	0.000
y	0.062	5.633	0.000
z	0.000	0.000	5.357

<r²> (average value of r²) Å²

<r²>	140.714
(<r²>)^1/2	11.862

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-246.024845
Energy at 298.15K	-246.030458
HF Energy	-246.024845
Nuclear repulsion energy	161.836841

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3040	6.45
2	A	3015	2983	1.16
3	A	2965	2932	22.83
4	A	2904	2873	35.62
5	A	2881	2849	25.38
6	A	2310	2285	0.45
7	A	1432	1416	11.36
8	A	1407	1391	10.34
9	A	1401	1385	5.58
10	A	1381	1366	14.17
11	A	1320	1306	6.59
12	A	1253	1239	11.02
13	A	1194	1181	108.89
14	A	1146	1133	16.60
15	A	1134	1122	2.28
16	A	988	978	19.98
17	A	961	950	16.06
18	A	911	901	11.29
19	A	601	595	2.41
20	A	379	375	2.84
21	A	354	350	1.16
22	A	248	245	8.32
23	A	177	175	4.34
24	A	119	118	8.25

Unscaled Zero Point Vibrational Energy (zpe) 16777.2 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 16594.4 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/cc-pVTZ

A	B	C
0.39591	0.11922	0.09924

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.490	-0.787	0.134
O2	1.082	0.430	-0.427
C3	-0.047	0.938	0.199
C4	-1.209	0.077	0.038
N5	-2.105	-0.640	-0.099
H6	2.392	-1.107	-0.401
H7	0.710	-1.564	0.028
H8	1.727	-0.670	1.210
H9	-0.264	1.922	-0.244
H10	0.119	1.087	1.288

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4010	2.3110	2.8357	3.6057	1.0962	1.1062	1.1074	3.2493	2.5928
O2	1.4010		1.3868	2.3642	3.3774	2.0199	2.0787	2.0750	2.0174	2.0736
C3	2.3110	1.3868		1.4551	2.6097	3.2385	2.6188	2.5987	1.1011	1.1120
C4	2.8357	2.3642	1.4551		1.1551	3.8158	2.5246	3.2480	2.0924	2.0848
N5	3.6057	3.3774	2.6097	1.1551		4.5311	2.9654	4.0491	3.1577	3.1385
H6	1.0962	2.0199	3.2385	3.8158	4.5311		1.7948	1.7963	4.0315	3.5821
H7	1.1062	2.0787	2.6188	2.5246	2.9654	1.7948		1.7966	3.6294	2.9937
H8	1.1074	2.0750	2.5987	3.2480	4.0491	1.7963	1.7966		3.5773	2.3830
H9	3.2493	2.0174	1.1011	2.0924	3.1577	4.0315	3.6294	3.5773		1.7867
H10	2.5928	2.0736	1.1120	2.0848	3.1385	3.5821	2.9937	2.3830	1.7867

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.990	O2	C1	H6	107.347
O2	C1	H7	111.473	O2	C1	H8	111.092
O2	C3	C4	112.570	O2	C3	H9	107.819
O2	C3	H10	111.693	C3	C4	N5	177.852
C4	C3	H9	109.097	C4	C3	H10	107.864
H6	C1	H7	109.169	H6	C1	H8	109.210
H7	C1	H8	108.511	H9	C3	H10	107.666

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.156
2	O	-0.201
3	C	-0.047
4	C	-0.129
5	N	-0.017
6	H	0.128
7	H	0.094
8	H	0.077
9	H	0.143
10	H	0.109

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

	x	y	z	Total
	2.507	1.348	1.263	3.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.369	-5.377	0.476
y	-5.377	-28.111	0.537
z	0.476	0.537	-30.042

Traceless
	x	y	z
x	-7.293	-5.377	0.476
y	-5.377	5.095	0.537
z	0.476	0.537	2.198

Polar
3z²-r²	4.396
x²-y²	-8.258
xy	-5.377
xz	0.476
yz	0.537

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

	x	y	z
x	7.799	0.359	0.195
y	0.359	6.517	0.227
z	0.195	0.227	5.350

<r²> (average value of r²) Å²

<r²>	119.041
(<r²>)^1/2	10.911

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: LSDA/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: LSDA/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)