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/6-311G**

	hartrees
Energy at 0K	-247.032374
Energy at 298.15K	-247.037975
HF Energy	-247.032374
Nuclear repulsion energy	157.792868

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3034	15.55
2	A'	2999	2878	54.17
3	A'	2989	2868	23.33
4	A'	2402	2305	0.64
5	A'	1513	1451	7.61
6	A'	1490	1429	10.15
7	A'	1475	1415	0.24
8	A'	1415	1358	34.11
9	A'	1236	1186	78.66
10	A'	1187	1139	105.80
11	A'	1024	983	36.12
12	A'	966	927	6.08
13	A'	559	536	1.53
14	A'	379	363	1.82
15	A'	182	175	2.24
16	A"	3055	2931	49.58
17	A"	3019	2896	30.16
18	A"	1483	1422	10.92
19	A"	1266	1214	4.11
20	A"	1182	1134	2.91
21	A"	1028	987	1.69
22	A"	384	368	1.36
23	A"	228	219	4.38
24	A"	88	84	0.05

Unscaled Zero Point Vibrational Energy (zpe) 17355.2 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 16650.6 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 PBE1PBE/6-311G**

A	B	C
1.00047	0.08293	0.07887

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.118	-0.361	0.000
O2	-0.733	-0.609	0.000
C3	0.000	0.580	0.000
C4	1.427	0.274	0.000
N5	2.559	0.065	0.000
H6	-2.613	-1.332	0.000
H7	-2.428	0.199	0.894
H8	-2.428	0.199	-0.894
H9	-0.219	1.195	-0.888
H10	-0.219	1.195	0.888

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4072	2.3176	3.6015	4.6960	1.0895	1.0994	1.0994	2.6105	2.6105
O2	1.4072		1.3965	2.3333	3.3597	2.0141	2.0796	2.0796	2.0749	2.0749
C3	2.3176	1.3965		1.4595	2.6100	3.2374	2.6149	2.6149	1.1018	1.1018
C4	3.6015	2.3333	1.4595		1.1508	4.3472	3.9578	3.9578	2.0845	2.0845
N5	4.6960	3.3597	2.6100	1.1508		5.3567	5.0677	5.0677	3.1273	3.1273
H6	1.0895	2.0141	3.2374	4.3472	5.3567		1.7823	1.7823	3.5918	3.5918
H7	1.0994	2.0796	2.6149	3.9578	5.0677	1.7823		1.7875	3.0072	2.4228
H8	1.0994	2.0796	2.6149	3.9578	5.0677	1.7823	1.7875		2.4228	3.0072
H9	2.6105	2.0749	1.1018	2.0845	3.1273	3.5918	3.0072	2.4228		1.7754
H10	2.6105	2.0749	1.1018	2.0845	3.1273	3.5918	2.4228	3.0072	1.7754

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.503	O2	C1	H6	106.865
O2	C1	H7	111.540	O2	C1	H8	111.540
O2	C3	C4	109.550	O2	C3	H9	111.763
O2	C3	H10	111.763	C3	C4	N5	178.372
C4	C3	H9	108.136	C4	C3	H10	108.136
H6	C1	H7	109.029	H6	C1	H8	109.029
H7	C1	H8	108.770	H9	C3	H10	107.351

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.159
2	O	-0.338
3	C	0.042
4	C	0.055
5	N	-0.265
6	H	0.145
7	H	0.112
8	H	0.112
9	H	0.148
10	H	0.148

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

	x	y	z	Total
	-4.390	1.751	0.000	4.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.999	0.678	0.000
y	0.678	-29.176	0.000
z	0.000	0.000	-29.144

Traceless
	x	y	z
x	-6.839	0.678	0.000
y	0.678	3.396	0.000
z	0.000	0.000	3.443

Polar
3z²-r²	6.887
x²-y²	-6.823
xy	0.678
xz	0.000
yz	0.000

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

	x	y	z
x	8.260	0.020	0.000
y	0.020	4.900	0.000
z	0.000	0.000	4.608

<r²> (average value of r²) Å²

<r²>	141.732
(<r²>)^1/2	11.905

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-247.034920
Energy at 298.15K	-247.040613
HF Energy	-247.034920
Nuclear repulsion energy	160.608876

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3163	3035	16.42
2	A	3123	2996	3.67
3	A	3073	2949	36.34
4	A	3010	2888	40.47
5	A	3007	2885	30.19
6	A	2383	2286	0.21
7	A	1504	1443	11.23
8	A	1486	1426	6.91
9	A	1480	1420	6.04
10	A	1464	1404	5.78
11	A	1389	1333	13.29
12	A	1316	1263	9.80
13	A	1228	1179	71.85
14	A	1185	1137	34.48
15	A	1177	1129	47.97
16	A	1031	989	9.11
17	A	970	931	31.22
18	A	915	878	17.38
19	A	611	586	1.84
20	A	390	374	2.32
21	A	371	356	1.44
22	A	256	246	10.93
23	A	177	170	3.31
24	A	118	113	8.72

Unscaled Zero Point Vibrational Energy (zpe) 17413.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 16706.6 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 PBE1PBE/6-311G**

A	B	C
0.40612	0.11356	0.09598

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.562	-0.763	0.135
O2	1.074	0.433	-0.435
C3	-0.063	0.921	0.207
C4	-1.241	0.054	0.036
N5	-2.152	-0.638	-0.096
H6	2.463	-1.027	-0.418
H7	0.834	-1.579	0.046
H8	1.816	-0.623	1.195
H9	-0.288	1.897	-0.229
H10	0.100	1.059	1.287

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4119	2.3416	2.9214	3.7235	1.0894	1.0974	1.0990	3.2605	2.6047
O2	1.4119		1.3938	2.3921	3.4156	2.0156	2.0829	2.0788	2.0098	2.0746
C3	2.3416	1.3938		1.4717	2.6234	3.2509	2.6614	2.6254	1.0924	1.1011
C4	2.9214	2.3921	1.4717		1.1517	3.8853	2.6411	3.3387	2.0915	2.0906
N5	3.7235	3.4156	2.6234	1.1517		4.6429	3.1346	4.1729	3.1493	3.1401
H6	1.0894	2.0156	3.2509	3.8853	4.6429		1.7817	1.7838	4.0192	3.5835
H7	1.0974	2.0829	2.6614	2.6411	3.1346	1.7817		1.7883	3.6635	3.0064
H8	1.0990	2.0788	2.6254	3.3387	4.1729	1.7838	1.7883		3.5783	2.4046
H9	3.2605	2.0098	1.0924	2.0915	3.1493	4.0192	3.6635	3.5783		1.7753
H10	2.6047	2.0746	1.1011	2.0906	3.1401	3.5835	3.0064	2.4046	1.7753

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.150	O2	C1	H6	106.669
O2	C1	H7	111.608	O2	C1	H8	111.162
O2	C3	C4	113.157	O2	C3	H9	107.257
O2	C3	H10	111.981	C3	C4	N5	179.142
C4	C3	H9	108.402	C4	C3	H10	107.824
H6	C1	H7	109.124	H6	C1	H8	109.191
H7	C1	H8	109.022	H9	C3	H10	108.056

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.165
2	O	-0.332
3	C	-0.005
4	C	0.058
5	N	-0.269
6	H	0.140
7	H	0.134
8	H	0.109
9	H	0.172
10	H	0.157

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

	x	y	z	Total
	2.548	1.242	1.409	3.166
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.136	-5.556	0.610
y	-5.556	-27.923	0.594
z	0.610	0.594	-29.685

Traceless
	x	y	z
x	-7.332	-5.556	0.610
y	-5.556	4.987	0.594
z	0.610	0.594	2.345

Polar
3z²-r²	4.690
x²-y²	-8.213
xy	-5.556
xz	0.610
yz	0.594

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

	x	y	z
x	7.029	0.431	0.178
y	0.431	5.715	0.222
z	0.178	0.222	4.619

<r²> (average value of r²) Å²

<r²>	122.081
(<r²>)^1/2	11.049

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)