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 HF/6-31G*

	hartrees
Energy at 0K	-245.792986
Energy at 298.15K	-245.798776
HF Energy	-245.792986
Nuclear repulsion energy	158.492762

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	2994	30.38
2	A'	3205	2879	36.70
3	A'	3188	2864	40.28
4	A'	2631	2364	2.29
5	A'	1668	1499	1.11
6	A'	1651	1483	5.93
7	A'	1633	1468	0.37
8	A'	1567	1408	74.00
9	A'	1369	1230	102.46
10	A'	1286	1155	142.58
11	A'	1103	991	44.32
12	A'	1015	912	13.65
13	A'	596	536	2.94
14	A'	408	367	3.55
15	A'	199	179	3.12
16	A"	3243	2913	74.35
17	A"	3240	2911	27.16
18	A"	1645	1478	6.02
19	A"	1395	1254	4.30
20	A"	1298	1166	6.83
21	A"	1145	1029	3.65
22	A"	420	377	3.96
23	A"	234	210	6.18
24	A"	92	83	0.17

Unscaled Zero Point Vibrational Energy (zpe) 18780.9 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 16874.6 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 HF/6-31G*

A	B	C
1.00958	0.08319	0.07912

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

Geometric Data calculated at HF/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.119	-0.368	0.000
O2	-0.736	-0.576	0.000
C3	0.000	0.596	0.000
C4	1.437	0.259	0.000
N5	2.549	0.038	0.000
H6	-2.584	-1.343	0.000
H7	-2.436	0.178	0.885
H8	-2.436	0.178	-0.885
H9	-0.206	1.201	-0.879
H10	-0.206	1.201	0.879

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.3990	2.3284	3.6115	4.6865	1.0794	1.0872	1.0872	2.6258	2.6258
O2	1.3990		1.3839	2.3279	3.3422	2.0009	2.0596	2.0596	2.0518	2.0518
C3	2.3284	1.3839		1.4763	2.6098	3.2304	2.6250	2.6250	1.0868	1.0868
C4	3.6115	2.3279	1.4763		1.1339	4.3284	3.9737	3.9737	2.0884	2.0884
N5	4.6865	3.3422	2.6098	1.1339		5.3159	5.0652	5.0652	3.1174	3.1174
H6	1.0794	2.0009	3.2304	4.3284	5.3159		1.7659	1.7659	3.5910	3.5910
H7	1.0872	2.0596	2.6250	3.9737	5.0652	1.7659		1.7695	3.0213	2.4528
H8	1.0872	2.0596	2.6250	3.9737	5.0652	1.7659	1.7695		2.4528	3.0213
H9	2.6258	2.0518	1.0868	2.0884	3.1174	3.5910	3.0213	2.4528		1.7585
H10	2.6258	2.0518	1.0868	2.0884	3.1174	3.5910	2.4528	3.0213	1.7585

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.590	O2	C1	H6	106.966
O2	C1	H7	111.260	O2	C1	H8	111.260
O2	C3	C4	108.918	O2	C3	H9	111.730
O2	C3	H10	111.730	C3	C4	N5	178.014
C4	C3	H9	108.169	C4	C3	H10	108.169
H6	C1	H7	109.185	H6	C1	H8	109.185
H7	C1	H8	108.932	H9	C3	H10	108.001

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.178
2	O	-0.590
3	C	0.009
4	C	0.304
5	N	-0.451
6	H	0.200
7	H	0.154
8	H	0.154
9	H	0.199
10	H	0.199

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

	x	y	z	Total
	-4.682	1.996	0.000	5.090
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.482	0.800	0.000
y	0.800	-29.136	0.000
z	0.000	0.000	-29.215

Traceless
	x	y	z
x	-7.306	0.800	0.000
y	0.800	3.713	0.000
z	0.000	0.000	3.593

Polar
3z²-r²	7.187
x²-y²	-7.346
xy	0.800
xz	0.000
yz	0.000

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

	x	y	z
x	7.170	-0.052	0.000
y	-0.052	4.328	0.000
z	0.000	0.000	4.129

<r²> (average value of r²) Å²

<r²>	141.420
(<r²>)^1/2	11.892

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-245.794981
Energy at 298.15K	-245.800875
HF Energy	-245.794981
Nuclear repulsion energy	161.017201

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3332	2994	32.08
2	A	3312	2976	11.33
3	A	3262	2931	50.89
4	A	3222	2895	32.88
5	A	3198	2873	40.62
6	A	2617	2351	1.00
7	A	1658	1490	8.68
8	A	1647	1480	4.07
9	A	1645	1478	2.30
10	A	1628	1463	0.55
11	A	1540	1384	32.90
12	A	1446	1299	14.84
13	A	1362	1224	111.38
14	A	1301	1169	22.07
15	A	1287	1156	86.73
16	A	1146	1030	9.66
17	A	1041	935	39.36
18	A	960	862	38.76
19	A	650	584	1.48
20	A	424	381	2.30
21	A	408	367	3.40
22	A	282	254	16.48
23	A	185	167	3.64
24	A	119	107	10.12

Unscaled Zero Point Vibrational Energy (zpe) 18836.0 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 16924.2 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 HF/6-31G*

A	B	C
0.42132	0.11119	0.09497

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

Geometric Data calculated at HF/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.609	-0.735	0.133
O2	1.051	0.419	-0.435
C3	-0.069	0.910	0.205
C4	-1.259	0.034	0.034
N5	-2.171	-0.631	-0.088
H6	2.491	-0.971	-0.442
H7	0.919	-1.572	0.089
H8	1.892	-0.560	1.168
H9	-0.297	1.873	-0.226
H10	0.097	1.041	1.271

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4028	2.3509	2.9714	3.7879	1.0795	1.0851	1.0870	3.2507	2.5956
O2	1.4028		1.3804	2.3890	3.4066	2.0020	2.0629	2.0589	1.9937	2.0517
C3	2.3509	1.3804		1.4879	2.6225	3.2422	2.6733	2.6333	1.0803	1.0864
C4	2.9714	2.3890	1.4879		1.1346	3.9121	2.7066	3.4017	2.0926	2.0937
N5	3.7879	3.4066	2.6225	1.1346		4.6881	3.2349	4.2534	3.1309	3.1278
H6	1.0795	2.0020	3.2422	3.9121	4.6881		1.7647	1.7665	3.9890	3.5663
H7	1.0851	2.0629	2.6733	2.7066	3.2349	1.7647		1.7705	3.6668	2.9834
H8	1.0870	2.0589	2.6333	3.4017	4.2534	1.7665	1.7705		3.5581	2.4082
H9	3.2507	1.9937	1.0803	2.0926	3.1309	3.9890	3.6668	3.5581		1.7578
H10	2.5956	2.0517	1.0864	2.0937	3.1278	3.5663	2.9834	2.4082	1.7578

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	115.271	O2	C1	H6	106.789
O2	C1	H7	111.387	O2	C1	H8	110.932
O2	C3	C4	112.741	O2	C3	H9	107.609
O2	C3	H10	112.003	C3	C4	N5	179.485
C4	C3	H9	108.086	C4	C3	H10	107.824
H6	C1	H7	109.228	H6	C1	H8	109.250
H7	C1	H8	109.197	H9	C3	H10	108.435

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.188
2	O	-0.586
3	C	-0.012
4	C	0.279
5	N	-0.451
6	H	0.194
7	H	0.175
8	H	0.152
9	H	0.235
10	H	0.200

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

	x	y	z	Total
	2.751	1.302	1.602	3.439
CHELPG	4.656	2.024	0.000	5.077
AIM
ESP	4.699	2.032	0.000	5.120

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.685	-5.957	0.738
y	-5.957	-28.014	0.648
z	0.738	0.648	-29.779

Traceless
	x	y	z
x	-7.788	-5.957	0.738
y	-5.957	5.219	0.648
z	0.738	0.648	2.570

Polar
3z²-r²	5.139
x²-y²	-8.671
xy	-5.957
xz	0.738
yz	0.648

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

	x	y	z
x	6.220	0.521	0.170
y	0.521	4.992	0.190
z	0.170	0.190	4.095

<r²> (average value of r²) Å²

<r²>	123.206
(<r²>)^1/2	11.100

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

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

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)