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 PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-246.984496
Energy at 298.15K	-246.990067
HF Energy	-246.984496
Nuclear repulsion energy	157.307372

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3039	12.74
2	A'	3016	2881	58.81
3	A'	3005	2871	24.58
4	A'	2402	2295	0.82
5	A'	1514	1446	7.33
6	A'	1493	1426	9.22
7	A'	1477	1411	0.28
8	A'	1412	1349	36.84
9	A'	1237	1182	91.22
10	A'	1188	1135	95.04
11	A'	1022	976	36.21
12	A'	964	921	7.46
13	A'	551	526	1.21
14	A'	379	362	1.76
15	A'	181	173	2.21
16	A"	3079	2941	42.10
17	A"	3041	2905	24.65
18	A"	1491	1425	11.35
19	A"	1263	1207	3.79
20	A"	1181	1129	3.03
21	A"	1026	980	1.77
22	A"	376	359	1.20
23	A"	227	217	5.07
24	A"	89	85	0.08

Unscaled Zero Point Vibrational Energy (zpe) 17397.6 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 16619.9 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 PBE1PBE/6-31+G**

A	B	C
0.99834	0.08231	0.07831

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.126	-0.361	0.000
O2	-0.737	-0.607	0.000
C3	0.000	0.582	0.000
C4	1.431	0.271	0.000
N5	2.570	0.064	0.000
H6	-2.617	-1.335	0.000
H7	-2.435	0.198	0.895
H8	-2.435	0.198	-0.895
H9	-0.219	1.196	-0.889
H10	-0.219	1.196	0.889

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4104	2.3260	3.6123	4.7154	1.0907	1.1000	1.1000	2.6179	2.6179
O2	1.4104		1.3995	2.3390	3.3748	2.0158	2.0814	2.0814	2.0766	2.0766
C3	2.3260	1.3995		1.4641	2.6220	3.2443	2.6225	2.6225	1.1026	1.1026
C4	3.6123	2.3390	1.4641		1.1583	4.3547	3.9684	3.9684	2.0900	2.0900
N5	4.7154	3.3748	2.6220	1.1583		5.3725	5.0863	5.0863	3.1390	3.1390
H6	1.0907	2.0158	3.2443	4.3547	5.3725		1.7849	1.7849	3.5986	3.5986
H7	1.1000	2.0814	2.6225	3.9684	5.0863	1.7849		1.7907	3.0152	2.4303
H8	1.1000	2.0814	2.6225	3.9684	5.0863	1.7849	1.7907		2.4303	3.0152
H9	2.6179	2.0766	1.1026	2.0900	3.1390	3.5986	3.0152	2.4303		1.7786
H10	2.6179	2.0766	1.1026	2.0900	3.1390	3.5986	2.4303	3.0152	1.7786

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.740	O2	C1	H6	106.710
O2	C1	H7	111.417	O2	C1	H8	111.417
O2	C3	C4	109.510	O2	C3	H9	111.637
O2	C3	H10	111.637	C3	C4	N5	178.037
C4	C3	H9	108.205	C4	C3	H10	108.205
H6	C1	H7	109.128	H6	C1	H8	109.128
H7	C1	H8	108.976	H9	C3	H10	107.519

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.235
2	O	-0.292
3	C	-0.000
4	C	0.137
5	N	-0.469
6	H	0.182
7	H	0.151
8	H	0.151
9	H	0.188
10	H	0.188

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

	x	y	z	Total
	-4.562	1.894	0.000	4.940
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.557	0.673	0.000
y	0.673	-29.653	0.000
z	0.000	0.000	-29.507

Traceless
	x	y	z
x	-6.977	0.673	0.000
y	0.673	3.379	0.000
z	0.000	0.000	3.597

Polar
3z²-r²	7.195
x²-y²	-6.904
xy	0.673
xz	0.000
yz	0.000

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

	x	y	z
x	8.786	-0.044	0.000
y	-0.044	5.325	0.000
z	0.000	0.000	5.005

<r²> (average value of r²) Å²

<r²>	142.863
(<r²>)^1/2	11.953

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-246.986922
Energy at 298.15K	-246.992583
HF Energy	-246.986922
Nuclear repulsion energy	160.127502

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3041	13.27
2	A	3139	2999	2.64
3	A	3098	2959	30.93
4	A	3027	2892	39.63
5	A	3024	2889	31.22
6	A	2384	2277	0.29
7	A	1508	1441	11.76
8	A	1493	1426	9.18
9	A	1483	1417	3.97
10	A	1468	1403	5.43
11	A	1388	1326	14.93
12	A	1313	1254	9.80
13	A	1231	1176	87.85
14	A	1186	1133	36.71
15	A	1177	1124	33.57
16	A	1030	984	9.68
17	A	969	925	33.09
18	A	913	872	17.84
19	A	605	578	1.88
20	A	389	372	2.92
21	A	363	347	1.16
22	A	255	244	11.75
23	A	176	169	3.51
24	A	117	112	9.50

Unscaled Zero Point Vibrational Energy (zpe) 17459.8 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 16679.4 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 PBE1PBE/6-31+G**

A	B	C
0.40415	0.11279	0.09525

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.566	-0.768	0.134
O2	1.079	0.434	-0.431
C3	-0.063	0.925	0.206
C4	-1.242	0.054	0.034
N5	-2.163	-0.638	-0.094
H6	2.475	-1.022	-0.413
H7	0.840	-1.585	0.028
H8	1.809	-0.635	1.198
H9	-0.285	1.900	-0.237
H10	0.099	1.067	1.286

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4146	2.3506	2.9277	3.7386	1.0907	1.0980	1.0995	3.2689	2.6167
O2	1.4146		1.3962	2.3976	3.4315	2.0168	2.0843	2.0803	2.0122	2.0758
C3	2.3506	1.3962		1.4763	2.6356	3.2576	2.6736	2.6307	1.0939	1.1020
C4	2.9277	2.3976	1.4763		1.1593	3.8952	2.6499	3.3368	2.0974	2.0956
N5	3.7386	3.4315	2.6356	1.1593		4.6648	3.1515	4.1767	3.1609	3.1512
H6	1.0907	2.0168	3.2576	3.8952	4.6648		1.7844	1.7861	4.0234	3.5910
H7	1.0980	2.0843	2.6736	2.6499	3.1515	1.7844		1.7913	3.6722	3.0273
H8	1.0995	2.0803	2.6307	3.3368	4.1767	1.7861	1.7913		3.5877	2.4137
H9	3.2689	2.0122	1.0939	2.0974	3.1609	4.0234	3.6722	3.5877		1.7787
H10	2.6167	2.0758	1.1020	2.0956	3.1512	3.5910	3.0273	2.4137	1.7787

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.494	O2	C1	H6	106.513
O2	C1	H7	111.482	O2	C1	H8	111.058
O2	C3	C4	113.134	O2	C3	H9	107.194
O2	C3	H10	111.847	C3	C4	N5	179.467
C4	C3	H9	108.466	C4	C3	H10	107.853
H6	C1	H7	109.237	H6	C1	H8	109.275
H7	C1	H8	109.211	H9	C3	H10	108.198

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.316
2	O	-0.284
3	C	-0.104
4	C	0.272
5	N	-0.474
6	H	0.180
7	H	0.174
8	H	0.150
9	H	0.212
10	H	0.190

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

	x	y	z	Total
	2.613	1.250	1.510	3.266
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.877	-5.802	0.733
y	-5.802	-28.223	0.694
z	0.733	0.694	-30.141

Traceless
	x	y	z
x	-7.696	-5.802	0.733
y	-5.802	5.286	0.694
z	0.733	0.694	2.409

Polar
3z²-r²	4.819
x²-y²	-8.655
xy	-5.802
xz	0.733
yz	0.694

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

	x	y	z
x	7.608	0.594	0.176
y	0.594	6.123	0.207
z	0.176	0.207	5.090

<r²> (average value of r²) Å²

<r²>	123.081
(<r²>)^1/2	11.094

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBE1PBE/6-31+G**

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: PBE1PBE/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)