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-pVDZ

	hartrees
Energy at 0K	-245.926664
Energy at 298.15K	-245.932187
HF Energy	-245.926664
Nuclear repulsion energy	157.733265

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3051	6.61
2	A'	2889	2858	48.58
3	A'	2861	2830	26.94
4	A'	2334	2308	0.94
5	A'	1421	1406	8.51
6	A'	1388	1372	14.41
7	A'	1378	1363	1.56
8	A'	1327	1312	32.24
9	A'	1220	1207	156.75
10	A'	1151	1138	10.77
11	A'	1029	1018	35.22
12	A'	953	942	4.19
13	A'	547	541	0.82
14	A'	371	367	1.37
15	A'	174	172	1.77
16	A"	2946	2914	42.34
17	A"	2882	2851	33.14
18	A"	1376	1361	13.15
19	A"	1181	1168	5.44
20	A"	1122	1109	2.03
21	A"	966	955	0.54
22	A"	375	371	0.51
23	A"	237	234	3.20
24	A"	90	89	0.01

Unscaled Zero Point Vibrational Energy (zpe) 16650.4 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 16467.3 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/cc-pVDZ

A	B	C
0.99957	0.08324	0.07921

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.105	-0.325	0.000
O2	-0.740	-0.614	0.000
C3	0.000	0.561	0.000
C4	1.419	0.259	0.000
N5	2.566	0.045	0.000
H6	-2.651	-1.287	0.000
H7	-2.405	0.263	0.904
H8	-2.405	0.263	-0.904
H9	-0.227	1.197	-0.897
H10	-0.227	1.197	0.897

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.3953	2.2839	3.5720	4.6856	1.1065	1.1191	1.1191	2.5787	2.5787
O2	1.3953		1.3888	2.3290	3.3712	2.0258	2.0879	2.0879	2.0859	2.0859
C3	2.2839	1.3888		1.4505	2.6169	3.2316	2.5869	2.5869	1.1234	1.1234
C4	3.5720	2.3290	1.4505		1.1665	4.3536	3.9296	3.9296	2.0963	2.0963
N5	4.6856	3.3712	2.6169	1.1665		5.3843	5.0573	5.0573	3.1513	3.1513
H6	1.1065	2.0258	3.2316	4.3536	5.3843		1.8112	1.8112	3.5854	3.5854
H7	1.1191	2.0879	2.5869	3.9296	5.0573	1.8112		1.8079	2.9771	2.3705
H8	1.1191	2.0879	2.5869	3.9296	5.0573	1.8112	1.8079		2.3705	2.9771
H9	2.5787	2.0859	1.1234	2.0963	3.1513	3.5854	2.9771	2.3705		1.7945
H10	2.5787	2.0859	1.1234	2.0963	3.1513	3.5854	2.3705	2.9771	1.7945

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.231	O2	C1	H6	107.573
O2	C1	H7	111.800	O2	C1	H8	111.800
O2	C3	C4	110.202	O2	C3	H9	111.829
O2	C3	H10	111.829	C3	C4	N5	178.527
C4	C3	H9	108.395	C4	C3	H10	108.395
H6	C1	H7	108.931	H6	C1	H8	108.931
H7	C1	H8	107.747	H9	C3	H10	106.014

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.048
2	O	-0.214
3	C	0.056
4	C	-0.127
5	N	-0.061
6	H	0.092
7	H	0.059
8	H	0.059
9	H	0.093
10	H	0.093

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

	x	y	z	Total
	-4.061	1.540	0.000	4.343
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.462	0.697	0.000
y	0.697	-29.134	0.000
z	0.000	0.000	-29.336

Traceless
	x	y	z
x	-6.227	0.697	0.000
y	0.697	3.265	0.000
z	0.000	0.000	2.962

Polar
3z²-r²	5.924
x²-y²	-6.328
xy	0.697
xz	0.000
yz	0.000

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

	x	y	z
x	8.547	0.019	0.000
y	0.019	4.980	0.000
z	0.000	0.000	4.746

<r²> (average value of r²) Å²

<r²>	141.255
(<r²>)^1/2	11.885

Conformer 2 (C1)

Jump to S1C1

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-245.930202
Energy at 298.15K	-245.935813
HF Energy	-245.930202
Nuclear repulsion energy	161.022973

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3088	3054	6.33
2	A	3028	2994	1.39
3	A	2969	2936	26.47
4	A	2901	2870	39.32
5	A	2878	2846	29.48
6	A	2311	2286	0.36
7	A	1412	1396	10.80
8	A	1385	1370	4.34
9	A	1378	1363	12.20
10	A	1355	1340	13.97
11	A	1307	1293	8.68
12	A	1242	1228	24.41
13	A	1207	1194	112.65
14	A	1139	1126	7.22
15	A	1121	1109	1.25
16	A	992	981	32.51
17	A	960	949	3.47
18	A	915	905	11.81
19	A	600	593	2.45
20	A	378	374	2.67
21	A	357	353	0.99
22	A	251	248	6.64
23	A	178	176	4.14
24	A	122	120	7.33

Unscaled Zero Point Vibrational Energy (zpe) 16736.7 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 16552.6 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-pVDZ

A	B	C
0.39595	0.11734	0.09814

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.499	-0.785	0.135
O2	1.086	0.427	-0.434
C3	-0.039	0.934	0.201
C4	-1.215	0.079	0.040
N5	-2.128	-0.635	-0.100
H6	2.392	-1.123	-0.423
H7	0.705	-1.567	0.062
H8	1.768	-0.659	1.213
H9	-0.255	1.931	-0.239
H10	0.127	1.079	1.302

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4009	2.3075	2.8499	3.6376	1.1063	1.1171	1.1185	3.2543	2.5923
O2	1.4009		1.3875	2.3744	3.4006	2.0276	2.0894	2.0876	2.0241	2.0876
C3	2.3075	1.3875		1.4628	2.6300	3.2457	2.6127	2.6125	1.1105	1.1225
C4	2.8499	2.3744	1.4628		1.1677	3.8307	2.5289	3.2888	2.1037	2.0958
N5	3.6376	3.4006	2.6300	1.1677		4.5579	2.9862	4.1108	3.1793	3.1606
H6	1.1063	2.0276	3.2457	3.8307	4.5579		1.8112	1.8125	4.0461	3.6001
H7	1.1171	2.0894	2.6127	2.5289	2.9862	1.8112		1.8105	3.6391	2.9786
H8	1.1185	2.0876	2.6125	3.2888	4.1108	1.8125	1.8105		3.5925	2.3919
H9	3.2543	2.0241	1.1105	2.1037	3.1793	4.0461	3.6391	3.5925		1.8011
H10	2.5923	2.0876	1.1225	2.0958	3.1606	3.6001	2.9786	2.3919	1.8011

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.692	O2	C1	H6	107.359
O2	C1	H7	111.657	O2	C1	H8	111.416
O2	C3	C4	112.798	O2	C3	H9	107.737
O2	C3	H10	112.120	C3	C4	N5	177.886
C4	C3	H9	108.903	C4	C3	H10	107.597
H6	C1	H7	109.095	H6	C1	H8	109.102
H7	C1	H8	108.166	H9	C3	H10	107.525

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.071
2	O	-0.207
3	C	0.052
4	C	-0.143
5	N	-0.066
6	H	0.090
7	H	0.079
8	H	0.059
9	H	0.116
10	H	0.090

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

	x	y	z	Total
	2.386	1.237	1.184	2.937
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.587	-5.008	0.414
y	-5.008	-27.748	0.473
z	0.414	0.473	-29.680

Traceless
	x	y	z
x	-6.873	-5.008	0.414
y	-5.008	4.885	0.473
z	0.414	0.473	1.988

Polar
3z²-r²	3.975
x²-y²	-7.839
xy	-5.008
xz	0.414
yz	0.473

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

	x	y	z
x	7.125	0.337	0.220
y	0.337	5.920	0.250
z	0.220	0.250	4.712

<r²> (average value of r²) Å²

<r²>	119.898
(<r²>)^1/2	10.950

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: LSDA/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/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)