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/TZVP

	hartrees
Energy at 0K	-246.014334
Energy at 298.15K	-246.019853
HF Energy	-246.014334
Nuclear repulsion energy	158.266457

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3081	3045	6.34
2	A'	2901	2867	47.95
3	A'	2871	2838	26.24
4	A'	2342	2315	0.94
5	A'	1447	1430	9.58
6	A'	1413	1397	15.86
7	A'	1404	1388	1.26
8	A'	1352	1337	18.80
9	A'	1198	1184	135.35
10	A'	1158	1145	28.95
11	A'	1014	1002	36.28
12	A'	953	942	7.01
13	A'	547	540	1.18
14	A'	371	367	1.31
15	A'	175	173	2.22
16	A"	2954	2920	38.68
17	A"	2891	2857	23.13
18	A"	1406	1390	15.27
19	A"	1205	1191	4.14
20	A"	1136	1122	1.65
21	A"	976	964	0.82
22	A"	367	363	0.83
23	A"	232	230	4.10
24	A"	88	87	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16740.2 cm^-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 16546.0 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/TZVP

A	B	C
1.01132	0.08362	0.07959

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

Geometric Data calculated at LSDA/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.102	-0.352	0.000
O2	-0.731	-0.623	0.000
C3	0.000	0.560	0.000
C4	1.415	0.276	0.000
N5	2.553	0.082	0.000
H6	-2.626	-1.315	0.000
H7	-2.405	0.222	0.899
H8	-2.405	0.222	-0.899
H9	-0.231	1.185	-0.893
H10	-0.231	1.185	0.893

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.3981	2.2916	3.5725	4.6754	1.0969	1.1085	1.1085	2.5802	2.5802
O2	1.3981		1.3904	2.3259	3.3584	2.0182	2.0793	2.0793	2.0765	2.0765
C3	2.2916	1.3904		1.4428	2.5973	3.2273	2.5894	2.5894	1.1135	1.1135
C4	3.5725	2.3259	1.4428		1.1548	4.3430	3.9239	3.9239	2.0811	2.0811
N5	4.6754	3.3584	2.5973	1.1548		5.3644	5.0403	5.0403	3.1248	3.1248
H6	1.0969	2.0182	3.2273	4.3430	5.3644		1.7947	1.7947	3.5752	3.5752
H7	1.1085	2.0793	2.5894	3.9239	5.0403	1.7947		1.7983	2.9766	2.3769
H8	1.1085	2.0793	2.5894	3.9239	5.0403	1.7947	1.7983		2.3769	2.9766
H9	2.5802	2.0765	1.1135	2.0811	3.1248	3.5752	2.9766	2.3769		1.7851
H10	2.5802	2.0765	1.1135	2.0811	3.1248	3.5752	2.3769	2.9766	1.7851

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.534	O2	C1	H6	107.361
O2	C1	H7	111.577	O2	C1	H8	111.577
O2	C3	C4	110.349	O2	C3	H9	111.578
O2	C3	H10	111.578	C3	C4	N5	178.326
C4	C3	H9	108.307	C4	C3	H10	108.307
H6	C1	H7	108.926	H6	C1	H8	108.926
H7	C1	H8	108.410	H9	C3	H10	106.559

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.347
2	O	-0.203
3	C	-0.300
4	C	0.088
5	N	-0.098
6	H	0.194
7	H	0.151
8	H	0.151
9	H	0.182
10	H	0.182

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

	x	y	z	Total
	-4.438	1.750	0.000	4.771
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.687	0.716	0.000
y	0.716	-29.884	0.000
z	0.000	0.000	-29.684

Traceless
	x	y	z
x	-6.902	0.716	0.000
y	0.716	3.301	0.000
z	0.000	0.000	3.601

Polar
3z²-r²	7.203
x²-y²	-6.802
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	9.078	0.000	0.000
y	0.000	5.537	0.000
z	0.000	0.000	5.283

<r²> (average value of r²) Å²

<r²>	141.102
(<r²>)^1/2	11.879

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/TZVP

	hartrees
Energy at 0K	-246.017482
Energy at 298.15K	-246.023114
HF Energy	-246.017482
Nuclear repulsion energy	161.627781

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3083	3047	6.52
2	A	3025	2990	1.22
3	A	2971	2937	24.64
4	A	2910	2877	36.53
5	A	2886	2852	26.44
6	A	2320	2293	0.40
7	A	1438	1421	9.91
8	A	1414	1398	8.87
9	A	1408	1392	11.38
10	A	1386	1370	15.81
11	A	1328	1313	5.87
12	A	1260	1245	8.56
13	A	1189	1175	101.73
14	A	1147	1134	23.31
15	A	1136	1123	4.21
16	A	987	975	17.35
17	A	958	947	23.14
18	A	913	902	12.38
19	A	604	597	2.10
20	A	381	376	2.72
21	A	353	349	1.06
22	A	253	250	9.41
23	A	183	181	5.23
24	A	123	121	8.91

Unscaled Zero Point Vibrational Energy (zpe) 16826.7 cm^-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 16631.5 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/TZVP

A	B	C
0.39530	0.11887	0.09885

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

Geometric Data calculated at LSDA/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.491	-0.790	0.132
O2	1.088	0.435	-0.420
C3	-0.050	0.938	0.198
C4	-1.210	0.076	0.034
N5	-2.109	-0.640	-0.098
H6	2.410	-1.093	-0.385
H7	0.722	-1.573	-0.009
H8	1.699	-0.691	1.216
H9	-0.267	1.922	-0.248
H10	0.108	1.089	1.289

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4031	2.3157	2.8381	3.6102	1.0967	1.1069	1.1082	3.2535	2.6045
O2	1.4031		1.3890	2.3703	3.3882	2.0205	2.0824	2.0785	2.0185	2.0764
C3	2.3157	1.3890		1.4552	2.6109	3.2419	2.6347	2.5975	1.1016	1.1127
C4	2.8381	2.3703	1.4552		1.1560	3.8266	2.5399	3.2323	2.0923	2.0831
N5	3.6102	3.3882	2.6109	1.1560		4.5501	2.9816	4.0283	3.1584	3.1345
H6	1.0967	2.0205	3.2419	3.8266	4.5501		1.7946	1.7971	4.0332	3.5864
H7	1.1069	2.0824	2.6347	2.5399	2.9816	1.7946		1.7986	3.6394	3.0250
H8	1.1082	2.0785	2.5975	3.2323	4.0283	1.7971	1.7986		3.5822	2.3890
H9	3.2535	2.0185	1.1016	2.0923	3.1584	4.0332	3.6394	3.5822		1.7873
H10	2.6045	2.0764	1.1127	2.0831	3.1345	3.5864	3.0250	2.3890	1.7873

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.071	O2	C1	H6	107.215
O2	C1	H7	111.579	O2	C1	H8	111.176
O2	C3	C4	112.875	O2	C3	H9	107.723
O2	C3	H10	111.726	C3	C4	N5	178.110
C4	C3	H9	109.053	C4	C3	H10	107.677
H6	C1	H7	109.058	H6	C1	H8	109.181
H7	C1	H8	108.584	H9	C3	H10	107.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.351
2	O	-0.215
3	C	-0.261
4	C	-0.003
5	N	-0.117
6	H	0.189
7	H	0.180
8	H	0.148
9	H	0.220
10	H	0.210

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

	x	y	z	Total
	2.450	1.294	1.384	3.097
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.849	-5.709	0.620
y	-5.709	-28.291	0.643
z	0.620	0.643	-30.297

Traceless
	x	y	z
x	-7.555	-5.709	0.620
y	-5.709	5.282	0.643
z	0.620	0.643	2.273

Polar
3z²-r²	4.546
x²-y²	-8.558
xy	-5.709
xz	0.620
yz	0.643

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

	x	y	z
x	7.759	0.546	0.199
y	0.546	6.428	0.263
z	0.199	0.263	5.297

<r²> (average value of r²) Å²

<r²>	119.544
(<r²>)^1/2	10.934

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: LSDA/TZVP

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/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)