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 HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-247.054220
Energy at 298.15K	-247.059820
HF Energy	-247.054220
Nuclear repulsion energy	157.769476

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 HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3036	15.97
2	A'	2997	2879	55.32
3	A'	2987	2869	23.72
4	A'	2401	2305	0.65
5	A'	1513	1453	7.59
6	A'	1490	1431	9.99
7	A'	1475	1417	0.20
8	A'	1416	1359	33.90
9	A'	1233	1185	70.68
10	A'	1183	1136	114.42
11	A'	1020	980	36.23
12	A'	966	927	6.04
13	A'	559	536	1.59
14	A'	380	365	1.82
15	A'	182	175	2.25
16	A"	3052	2931	50.53
17	A"	3016	2896	31.23
18	A"	1483	1424	10.88
19	A"	1266	1215	4.13
20	A"	1182	1135	2.95
21	A"	1029	988	1.67
22	A"	384	369	1.38
23	A"	228	219	4.35
24	A"	88	84	0.05

Unscaled Zero Point Vibrational Energy (zpe) 17343.6 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 16656.8 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 HSEh1PBE/6-311G**

A	B	C
0.99992	0.08291	0.07885

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.118	-0.364	0.000
O2	-0.732	-0.610	0.000
C3	0.000	0.581	0.000
C4	1.427	0.276	0.000
N5	2.559	0.068	0.000
H6	-2.611	-1.335	0.000
H7	-2.429	0.196	0.894
H8	-2.429	0.196	-0.894
H9	-0.220	1.195	-0.887
H10	-0.220	1.195	0.887

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4080	2.3193	3.6027	4.6967	1.0892	1.0992	1.0992	2.6115	2.6115
O2	1.4080		1.3974	2.3337	3.3595	2.0147	2.0800	2.0800	2.0752	2.0752
C3	2.3193	1.3974		1.4592	2.6094	3.2388	2.6162	2.6162	1.1017	1.1017
C4	3.6027	2.3337	1.4592		1.1505	4.3481	3.9587	3.9587	2.0846	2.0846
N5	4.6967	3.3595	2.6094	1.1505		5.3570	5.0682	5.0682	3.1272	3.1272
H6	1.0892	2.0147	3.2388	4.3481	5.3570		1.7821	1.7821	3.5925	3.5925
H7	1.0992	2.0800	2.6162	3.9587	5.0682	1.7821		1.7872	3.0078	2.4238
H8	1.0992	2.0800	2.6162	3.9587	5.0682	1.7821	1.7872		2.4238	3.0078
H9	2.6115	2.0752	1.1017	2.0846	3.1272	3.5925	3.0078	2.4238		1.7750
H10	2.6115	2.0752	1.1017	2.0846	3.1272	3.5925	2.4238	3.0078	1.7750

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.529	O2	C1	H6	106.868
O2	C1	H7	111.526	O2	C1	H8	111.526
O2	C3	C4	109.548	O2	C3	H9	111.736
O2	C3	H10	111.736	C3	C4	N5	178.388
C4	C3	H9	108.174	C4	C3	H10	108.174
H6	C1	H7	109.041	H6	C1	H8	109.041
H7	C1	H8	108.775	H9	C3	H10	107.334

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.159
2	O	-0.337
3	C	0.042
4	C	0.049
5	N	-0.260
6	H	0.145
7	H	0.112
8	H	0.112
9	H	0.147
10	H	0.147

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

	x	y	z	Total
	-4.393	1.748	0.000	4.728
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.008	0.676	0.000
y	0.676	-29.184	0.000
z	0.000	0.000	-29.154

Traceless
	x	y	z
x	-6.839	0.676	0.000
y	0.676	3.398	0.000
z	0.000	0.000	3.442

Polar
3z²-r²	6.883
x²-y²	-6.825
xy	0.676
xz	0.000
yz	0.000

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

	x	y	z
x	8.275	0.025	0.000
y	0.025	4.907	0.000
z	0.000	0.000	4.613

<r²> (average value of r²) Å²

<r²>	141.775
(<r²>)^1/2	11.907

Conformer 2 (C1)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-247.056786
Energy at 298.15K	-247.062477
HF Energy	-247.056786
Nuclear repulsion energy	160.604814

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 HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3037	16.83
2	A	3121	2997	3.88
3	A	3071	2950	37.05
4	A	3008	2889	43.25
5	A	3005	2886	29.05
6	A	2382	2287	0.22
7	A	1505	1445	11.24
8	A	1486	1427	7.48
9	A	1480	1421	5.34
10	A	1464	1406	5.73
11	A	1389	1334	13.15
12	A	1316	1264	9.36
13	A	1226	1177	63.80
14	A	1183	1136	24.33
15	A	1174	1128	66.25
16	A	1031	990	8.62
17	A	966	928	32.12
18	A	915	878	17.31
19	A	611	587	1.85
20	A	391	375	2.31
21	A	371	356	1.43
22	A	256	245	10.94
23	A	177	170	3.31
24	A	118	113	8.77

Unscaled Zero Point Vibrational Energy (zpe) 17402.5 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 16713.3 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 HSEh1PBE/6-311G**

A	B	C
0.40522	0.11371	0.09603

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.561	-0.764	0.135
O2	1.074	0.434	-0.434
C3	-0.064	0.922	0.207
C4	-1.240	0.055	0.036
N5	-2.150	-0.639	-0.096
H6	2.462	-1.029	-0.417
H7	0.832	-1.579	0.045
H8	1.814	-0.625	1.195
H9	-0.288	1.898	-0.230
H10	0.099	1.061	1.287

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4127	2.3432	2.9202	3.7202	1.0892	1.0972	1.0988	3.2617	2.6069
O2	1.4127		1.3947	2.3919	3.4145	2.0161	2.0833	2.0792	2.0102	2.0750
C3	2.3432	1.3947		1.4714	2.6227	3.2521	2.6621	2.6267	1.0922	1.1010
C4	2.9202	2.3919	1.4714		1.1514	3.8840	2.6389	3.3370	2.0916	2.0907
N5	3.7202	3.4145	2.6227	1.1514		4.6394	3.1298	4.1691	3.1494	3.1401
H6	1.0892	2.0161	3.2521	3.8840	4.6394		1.7814	1.7835	4.0202	3.5851
H7	1.0972	2.0833	2.6621	2.6389	3.1298	1.7814		1.7881	3.6634	3.0084
H8	1.0988	2.0792	2.6267	3.3370	4.1691	1.7835	1.7881		3.5800	2.4071
H9	3.2617	2.0102	1.0922	2.0916	3.1494	4.0202	3.6634	3.5800		1.7749
H10	2.6069	2.0750	1.1010	2.0907	3.1401	3.5851	3.0084	2.4071	1.7749

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.153	O2	C1	H6	106.669
O2	C1	H7	111.591	O2	C1	H8	111.148
O2	C3	C4	113.116	O2	C3	H9	107.242
O2	C3	H10	111.954	C3	C4	N5	179.097
C4	C3	H9	108.451	C4	C3	H10	107.865
H6	C1	H7	109.138	H6	C1	H8	109.206
H7	C1	H8	109.027	H9	C3	H10	108.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.165
2	O	-0.331
3	C	-0.002
4	C	0.051
5	N	-0.263
6	H	0.140
7	H	0.134
8	H	0.109
9	H	0.172
10	H	0.156

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

	x	y	z	Total
	2.541	1.244	1.409	3.161
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.139	-5.572	0.610
y	-5.572	-27.933	0.594
z	0.610	0.594	-29.695

Traceless
	x	y	z
x	-7.325	-5.572	0.610
y	-5.572	4.984	0.594
z	0.610	0.594	2.341

Polar
3z²-r²	4.682
x²-y²	-8.206
xy	-5.572
xz	0.610
yz	0.594

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

	x	y	z
x	7.036	0.428	0.178
y	0.428	5.727	0.222
z	0.178	0.222	4.624

<r²> (average value of r²) Å²

<r²>	122.034
(<r²>)^1/2	11.047

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: HSEh1PBE/6-311G**

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: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)