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/aug-cc-pVDZ

	hartrees
Energy at 0K	-245.948373
Energy at 298.15K	-245.953855
HF Energy	-245.948373
Nuclear repulsion energy	157.610676

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3056	5.93
2	A'	2905	2872	48.98
3	A'	2881	2848	26.57
4	A'	2321	2295	0.83
5	A'	1409	1393	12.91
6	A'	1383	1368	11.82
7	A'	1373	1358	1.00
8	A'	1319	1304	22.45
9	A'	1201	1187	148.47
10	A'	1147	1134	16.13
11	A'	1016	1005	31.36
12	A'	949	938	5.18
13	A'	538	532	1.21
14	A'	371	367	1.66
15	A'	171	170	2.55
16	A"	2966	2932	33.83
17	A"	2908	2875	19.44
18	A"	1383	1368	13.46
19	A"	1183	1170	4.32
20	A"	1119	1106	1.81
21	A"	959	948	0.46
22	A"	358	354	1.11
23	A"	224	222	3.44
24	A"	91	90	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16632.3 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 16444.3 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/aug-cc-pVDZ

A	B	C
1.00190	0.08299	0.07900

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.111	-0.340	0.000
O2	-0.737	-0.620	0.000
C3	0.000	0.563	0.000
C4	1.419	0.267	0.000
N5	2.567	0.066	0.000
H6	-2.642	-1.307	0.000
H7	-2.405	0.241	0.905
H8	-2.405	0.241	-0.905
H9	-0.233	1.188	-0.898
H10	-0.233	1.188	0.898

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4015	2.2957	3.5813	4.6949	1.1035	1.1147	1.1147	2.5819	2.5819
O2	1.4015		1.3938	2.3313	3.3744	2.0253	2.0834	2.0834	2.0808	2.0808
C3	2.2957	1.3938		1.4495	2.6144	3.2372	2.5898	2.5898	1.1191	1.1191
C4	3.5813	2.3313	1.4495		1.1652	4.3556	3.9297	3.9297	2.0944	2.0944
N5	4.6949	3.3744	2.6144	1.1652		5.3871	5.0565	5.0565	3.1476	3.1476
H6	1.1035	2.0253	3.2372	4.3556	5.3871		1.8083	1.8083	3.5827	3.5827
H7	1.1147	2.0834	2.5898	3.9297	5.0565	1.8083		1.8095	2.9775	2.3694
H8	1.1147	2.0834	2.5898	3.9297	5.0565	1.8083	1.8095		2.3694	2.9775
H9	2.5819	2.0808	1.1191	2.0944	3.1476	3.5827	2.9775	2.3694		1.7968
H10	2.5819	2.0808	1.1191	2.0944	3.1476	3.5827	2.3694	2.9775	1.7968

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.427	O2	C1	H6	107.302
O2	C1	H7	111.276	O2	C1	H8	111.276
O2	C3	C4	110.139	O2	C3	H9	111.327
O2	C3	H10	111.327	C3	C4	N5	178.117
C4	C3	H9	108.567	C4	C3	H10	108.567
H6	C1	H7	109.218	H6	C1	H8	109.218
H7	C1	H8	108.511	H9	C3	H10	106.792

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.759
2	O	-0.369
3	C	0.777
4	C	-0.162
5	N	-0.104
6	H	-0.333
7	H	-0.106
8	H	-0.106
9	H	-0.178
10	H	-0.178

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

	x	y	z	Total
	-4.419	1.646	0.000	4.716
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.111	0.706	0.000
y	0.706	-29.964	0.000
z	0.000	0.000	-29.774

Traceless
	x	y	z
x	-7.242	0.706	0.000
y	0.706	3.478	0.000
z	0.000	0.000	3.764

Polar
3z²-r²	7.528
x²-y²	-7.146
xy	0.706
xz	0.000
yz	0.000

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

	x	y	z
x	10.053	0.022	0.000
y	0.022	6.362	0.000
z	0.000	0.000	6.005

<r²> (average value of r²) Å²

<r²>	142.123
(<r²>)^1/2	11.922

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-245.951215
Energy at 298.15K	-245.956782
HF Energy	-245.951215
Nuclear repulsion energy	161.038178

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3093	3058	6.09
2	A	3036	3002	1.09
3	A	2983	2949	22.02
4	A	2914	2881	36.81
5	A	2896	2864	25.78
6	A	2300	2274	0.33
7	A	1404	1388	11.97
8	A	1385	1369	12.70
9	A	1377	1362	5.73
10	A	1360	1345	14.10
11	A	1297	1283	7.18
12	A	1237	1223	12.10
13	A	1191	1177	108.23
14	A	1132	1119	11.28
15	A	1117	1104	1.80
16	A	980	969	27.65
17	A	951	940	8.72
18	A	911	901	10.38
19	A	595	588	2.36
20	A	378	374	3.10
21	A	344	340	0.88
22	A	244	241	8.36
23	A	173	171	4.54
24	A	116	115	8.59

Unscaled Zero Point Vibrational Energy (zpe) 16706.6 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 16517.8 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/aug-cc-pVDZ

A	B	C
0.39050	0.11849	0.09840

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	-0.796	0.134
O2	1.090	0.431	-0.425
C3	-0.043	0.946	0.198
C4	-1.211	0.082	0.037
N5	-2.115	-0.642	-0.099
H6	2.406	-1.110	-0.393
H7	0.704	-1.575	0.003
H8	1.706	-0.686	1.221
H9	-0.256	1.934	-0.256
H10	0.123	1.098	1.294

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4063	2.3213	2.8407	3.6147	1.1033	1.1132	1.1142	3.2637	2.6078
O2	1.4063		1.3921	2.3726	3.3955	2.0265	2.0873	2.0827	2.0246	2.0818
C3	2.3213	1.3921		1.4616	2.6274	3.2520	2.6374	2.6024	1.1079	1.1184
C4	2.8407	2.3726	1.4616		1.1663	3.8326	2.5331	3.2407	2.1046	2.0953
N5	3.6147	3.3955	2.6274	1.1663		4.5550	2.9717	4.0433	3.1811	3.1586
H6	1.1033	2.0265	3.2520	3.8326	4.5550		1.8083	1.8095	4.0459	3.5962
H7	1.1132	2.0873	2.6374	2.5331	2.9717	1.8083		1.8106	3.6478	3.0253
H8	1.1142	2.0827	2.6024	3.2407	4.0433	1.8095	1.8106		3.5914	2.3869
H9	3.2637	2.0246	1.1079	2.1046	3.1811	4.0459	3.6478	3.5914		1.8008
H10	2.6078	2.0818	1.1184	2.0953	3.1586	3.5962	3.0253	2.3869	1.8008

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.094	O2	C1	H6	107.080
O2	C1	H7	111.350	O2	C1	H8	110.904
O2	C3	C4	112.466	O2	C3	H9	107.625
O2	C3	H10	111.581	C3	C4	N5	177.803
C4	C3	H9	109.214	C4	C3	H10	107.870
H6	C1	H7	109.343	H6	C1	H8	109.371
H7	C1	H8	108.758	H9	C3	H10	107.979

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.786
2	O	-0.357
3	C	0.766
4	C	-0.012
5	N	-0.162
6	H	-0.321
7	H	-0.151
8	H	-0.125
9	H	-0.285
10	H	-0.140

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

	x	y	z	Total
	2.534	1.382	1.306	3.167
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.954	-5.510	0.552
y	-5.510	-28.415	0.592
z	0.552	0.592	-30.370

Traceless
	x	y	z
x	-7.562	-5.510	0.552
y	-5.510	5.247	0.592
z	0.552	0.592	2.315

Polar
3z²-r²	4.630
x²-y²	-8.539
xy	-5.510
xz	0.552
yz	0.592

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

	x	y	z
x	8.567	0.403	0.176
y	0.403	7.168	0.187
z	0.176	0.187	6.043

<r²> (average value of r²) Å²

<r²>	120.108
(<r²>)^1/2	10.959

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: LSDA/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)