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/6-31G**

	hartrees
Energy at 0K	-245.926024
Energy at 298.15K	-245.931567
HF Energy	-245.926024
Nuclear repulsion energy	157.844766

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3036	8.58
2	A'	2906	2852	46.90
3	A'	2873	2819	27.23
4	A'	2343	2299	0.71
5	A'	1462	1435	7.34
6	A'	1429	1402	15.10
7	A'	1414	1387	0.49
8	A'	1351	1326	28.14
9	A'	1222	1200	149.00
10	A'	1164	1142	13.20
11	A'	1029	1009	33.79
12	A'	955	937	4.60
13	A'	547	537	1.19
14	A'	375	368	1.82
15	A'	176	172	2.20
16	A"	2960	2905	42.22
17	A"	2893	2839	30.12
18	A"	1423	1396	13.13
19	A"	1205	1182	4.89
20	A"	1143	1122	1.37
21	A"	984	966	0.36
22	A"	378	371	1.21
23	A"	241	236	3.62
24	A"	92	91	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16828.4 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 16513.7 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 LSDA/6-31G**

A	B	C
1.00152	0.08330	0.07924

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.106	-0.330	0.000
O2	-0.738	-0.615	0.000
C3	0.000	0.563	0.000
C4	1.418	0.262	0.000
N5	2.564	0.049	0.000
H6	-2.643	-1.290	0.000
H7	-2.407	0.251	0.899
H8	-2.407	0.251	-0.899
H9	-0.227	1.195	-0.892
H10	-0.227	1.195	0.892

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.3973	2.2877	3.5734	4.6854	1.0998	1.1119	1.1119	2.5791	2.5791
O2	1.3973		1.3904	2.3275	3.3682	2.0204	2.0842	2.0842	2.0818	2.0818
C3	2.2877	1.3904		1.4498	2.6150	3.2277	2.5888	2.5888	1.1168	1.1168
C4	3.5734	2.3275	1.4498		1.1655	4.3468	3.9297	3.9297	2.0918	2.0918
N5	4.6854	3.3682	2.6150	1.1655		5.3758	5.0560	5.0560	3.1467	3.1467
H6	1.0998	2.0204	3.2277	4.3468	5.3758		1.7993	1.7993	3.5785	3.5785
H7	1.1119	2.0842	2.5888	3.9297	5.0560	1.7993		1.7982	2.9755	2.3759
H8	1.1119	2.0842	2.5888	3.9297	5.0560	1.7993	1.7982		2.3759	2.9755
H9	2.5791	2.0818	1.1168	2.0918	3.1467	3.5785	2.9755	2.3759		1.7845
H10	2.5791	2.0818	1.1168	2.0918	3.1467	3.5785	2.3759	2.9755	1.7845

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.302	O2	C1	H6	107.418
O2	C1	H7	111.826	O2	C1	H8	111.826
O2	C3	C4	110.053	O2	C3	H9	111.803
O2	C3	H10	111.803	C3	C4	N5	178.493
C4	C3	H9	108.482	C4	C3	H10	108.482
H6	C1	H7	108.887	H6	C1	H8	108.887
H7	C1	H8	107.931	H9	C3	H10	106.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.204
2	O	-0.384
3	C	-0.069
4	C	0.317
5	N	-0.430
6	H	0.171
7	H	0.133
8	H	0.133
9	H	0.167
10	H	0.167

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

	x	y	z	Total
	-4.200	1.660	0.000	4.516
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.521	0.716	0.000
y	0.716	-28.979	0.000
z	0.000	0.000	-29.104

Traceless
	x	y	z
x	-6.480	0.716	0.000
y	0.716	3.334	0.000
z	0.000	0.000	3.146

Polar
3z²-r²	6.292
x²-y²	-6.542
xy	0.716
xz	0.000
yz	0.000

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

	x	y	z
x	8.356	-0.007	0.000
y	-0.007	4.789	0.000
z	0.000	0.000	4.548

<r²> (average value of r²) Å²

<r²>	141.085
(<r²>)^1/2	11.878

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-245.929390
Energy at 298.15K	-245.935021
HF Energy	-245.929390
Nuclear repulsion energy	161.231415

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3039	8.53
2	A	3033	2976	1.76
3	A	2983	2927	27.03
4	A	2919	2864	38.35
5	A	2891	2837	27.79
6	A	2320	2277	0.23
7	A	1454	1427	11.12
8	A	1425	1399	9.71
9	A	1420	1394	5.75
10	A	1397	1371	10.86
11	A	1329	1304	7.87
12	A	1259	1236	14.06
13	A	1211	1188	115.28
14	A	1154	1133	10.22
15	A	1143	1122	1.85
16	A	995	976	23.43
17	A	970	952	11.55
18	A	913	896	13.43
19	A	601	590	2.81
20	A	385	378	2.40
21	A	358	351	1.30
22	A	256	252	7.70
23	A	181	178	5.20
24	A	123	121	8.51

Unscaled Zero Point Vibrational Energy (zpe) 16908.0 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 16591.9 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 LSDA/6-31G**

A	B	C
0.39213	0.11850	0.09862

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

Geometric Data calculated at LSDA/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.489	-0.791	0.136
O2	1.086	0.427	-0.431
C3	-0.040	0.942	0.200
C4	-1.214	0.086	0.040
N5	-2.114	-0.643	-0.100
H6	2.390	-1.118	-0.403
H7	0.704	-1.569	0.037
H8	1.732	-0.676	1.214
H9	-0.250	1.932	-0.243
H10	0.126	1.091	1.293

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4027	2.3124	2.8433	3.6142	1.0996	1.1097	1.1113	3.2534	2.5969
O2	1.4027		1.3893	2.3716	3.3899	2.0226	2.0855	2.0834	2.0211	2.0823
C3	2.3124	1.3893		1.4617	2.6275	3.2428	2.6247	2.6055	1.1046	1.1159
C4	2.8433	2.3716	1.4617		1.1667	3.8256	2.5337	3.2615	2.1017	2.0919
N5	3.6142	3.3899	2.6275	1.1667		4.5396	2.9703	4.0647	3.1819	3.1567
H6	1.0996	2.0226	3.2428	3.8256	4.5396		1.7997	1.8010	4.0377	3.5903
H7	1.1097	2.0855	2.6247	2.5337	2.9703	1.7997		1.7998	3.6401	2.9990
H8	1.1113	2.0834	2.6055	3.2615	4.0647	1.8010	1.7998		3.5855	2.3901
H9	3.2534	2.0211	1.1046	2.1017	3.1819	4.0377	3.6401	3.5855		1.7909
H10	2.5969	2.0823	1.1159	2.0919	3.1567	3.5903	2.9990	2.3901	1.7909

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.832	O2	C1	H6	107.241
O2	C1	H7	111.685	O2	C1	H8	111.417
O2	C3	C4	112.551	O2	C3	H9	107.732
O2	C3	H10	111.982	C3	C4	N5	177.097
C4	C3	H9	109.171	C4	C3	H10	107.744
H6	C1	H7	109.091	H6	C1	H8	109.095
H7	C1	H8	108.262	H9	C3	H10	107.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.228
2	O	-0.372
3	C	-0.111
4	C	0.316
5	N	-0.428
6	H	0.168
7	H	0.157
8	H	0.131
9	H	0.199
10	H	0.167

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

	x	y	z	Total
	2.378	1.274	1.286	2.988
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.644	-5.321	0.478
y	-5.321	-27.554	0.512
z	0.478	0.512	-29.507

Traceless
	x	y	z
x	-7.114	-5.321	0.478
y	-5.321	5.022	0.512
z	0.478	0.512	2.092

Polar
3z²-r²	4.184
x²-y²	-8.090
xy	-5.321
xz	0.478
yz	0.512

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

	x	y	z
x	6.960	0.445	0.210
y	0.445	5.734	0.246
z	0.210	0.246	4.518

<r²> (average value of r²) Å²

<r²>	119.314
(<r²>)^1/2	10.923

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: LSDA/6-31G**

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/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)