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 B1B95/6-31+G**

	hartrees
Energy at 0K	-247.163722
Energy at 298.15K	-247.169289
HF Energy	-247.163722
Nuclear repulsion energy	157.493863

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3049	13.99
2	A'	3023	2891	60.52
3	A'	3012	2881	25.05
4	A'	2408	2304	0.77
5	A'	1517	1451	6.66
6	A'	1496	1431	8.76
7	A'	1480	1416	0.30
8	A'	1414	1352	39.35
9	A'	1238	1184	91.39
10	A'	1187	1135	99.59
11	A'	1021	977	36.07
12	A'	962	921	7.92
13	A'	549	525	1.28
14	A'	376	360	1.81
15	A'	180	173	2.24
16	A"	3085	2951	43.21
17	A"	3047	2915	26.90
18	A"	1496	1431	10.80
19	A"	1266	1211	3.95
20	A"	1183	1132	3.28
21	A"	1026	982	1.84
22	A"	374	358	1.31
23	A"	228	218	4.94
24	A"	89	85	0.07

Unscaled Zero Point Vibrational Energy (zpe) 17422.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 16666.2 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 B1B95/6-31+G**

A	B	C
1.00151	0.08247	0.07846

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.124	-0.362	0.000
O2	-0.736	-0.607	0.000
C3	0.000	0.582	0.000
C4	1.430	0.272	0.000
N5	2.567	0.065	0.000
H6	-2.614	-1.333	0.000
H7	-2.431	0.196	0.893
H8	-2.431	0.196	-0.893
H9	-0.219	1.194	-0.887
H10	-0.219	1.194	0.887

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4096	2.3245	3.6098	4.7110	1.0881	1.0973	1.0973	2.6145	2.6145
O2	1.4096		1.3984	2.3371	3.3712	2.0136	2.0778	2.0778	2.0729	2.0729
C3	2.3245	1.3984		1.4628	2.6189	3.2408	2.6187	2.6187	1.0997	1.0997
C4	3.6098	2.3371	1.4628		1.1564	4.3506	3.9635	3.9635	2.0871	2.0871
N5	4.7110	3.3712	2.6189	1.1564		5.3670	5.0796	5.0796	3.1347	3.1347
H6	1.0881	2.0136	3.2408	4.3506	5.3670		1.7810	1.7810	3.5929	3.5929
H7	1.0973	2.0778	2.6187	3.9635	5.0796	1.7810		1.7865	3.0096	2.4264
H8	1.0973	2.0778	2.6187	3.9635	5.0796	1.7810	1.7865		2.4264	3.0096
H9	2.6145	2.0729	1.0997	2.0871	3.1347	3.5929	3.0096	2.4264		1.7744
H10	2.6145	2.0729	1.0997	2.0871	3.1347	3.5929	2.4264	3.0096	1.7744

picture of Methoxyacetonitrile state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.745	O2	C1	H6	106.745
O2	C1	H7	111.353	O2	C1	H8	111.353
O2	C3	C4	109.515	O2	C3	H9	111.590
O2	C3	H10	111.590	C3	C4	N5	178.031
C4	C3	H9	108.232	C4	C3	H10	108.232
H6	C1	H7	109.168	H6	C1	H8	109.168
H7	C1	H8	108.994	H9	C3	H10	107.558

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.203
2	O	-0.314
3	C	0.015
4	C	0.158
5	N	-0.469
6	H	0.173
7	H	0.142
8	H	0.142
9	H	0.178
10	H	0.178

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

	x	y	z	Total
	-4.543	1.891	0.000	4.921
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.434	0.668	0.000
y	0.668	-29.573	0.000
z	0.000	0.000	-29.410

Traceless
	x	y	z
x	-6.942	0.668	0.000
y	0.668	3.349	0.000
z	0.000	0.000	3.593

Polar
3z²-r²	7.186
x²-y²	-6.861
xy	0.668
xz	0.000
yz	0.000

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

	x	y	z
x	8.758	-0.040	0.000
y	-0.040	5.297	0.000
z	0.000	0.000	4.979

<r²> (average value of r²) Å²

<r²>	142.542
(<r²>)^1/2	11.939

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-247.169924
Energy at 298.15K	-247.175508
HF Energy	-247.169924
Nuclear repulsion energy	160.187986

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3041	14.58
2	A	3134	2998	3.10
3	A	3091	2957	32.70
4	A	3021	2890	45.53
5	A	3018	2887	28.63
6	A	2376	2273	0.20
7	A	1505	1440	11.26
8	A	1486	1421	11.16
9	A	1472	1408	0.77
10	A	1464	1400	4.68
11	A	1382	1322	15.59
12	A	1308	1251	9.50
13	A	1221	1168	87.64
14	A	1172	1121	61.33
15	A	1170	1119	11.77
16	A	1024	980	9.49
17	A	961	919	33.76
18	A	906	867	18.10
19	A	600	574	1.84
20	A	382	366	2.50
21	A	353	338	1.81
22	A	243	233	11.85
23	A	163	156	2.58
24	A	110	105	10.06

Unscaled Zero Point Vibrational Energy (zpe) 17370.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 16616.7 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 B1B95/6-31+G**

A	B	C
0.40257	0.11318	0.09544

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.562	-0.770	0.134
O2	1.079	0.434	-0.431
C3	-0.062	0.928	0.205
C4	-1.241	0.056	0.035
N5	-2.158	-0.640	-0.095
H6	2.468	-1.027	-0.412
H7	0.833	-1.582	0.029
H8	1.804	-0.638	1.197
H9	-0.284	1.901	-0.238
H10	0.100	1.070	1.284

Atom - Atom Distances (Å)

	C1	O2	C3	C4	N5	H6	H7	H8	H9	H10
C1		1.4156	2.3515	2.9242	3.7300	1.0890	1.0964	1.0978	3.2687	2.6168
O2	1.4156		1.3971	2.3968	3.4280	2.0164	2.0829	2.0794	2.0117	2.0747
C3	2.3515	1.3971		1.4761	2.6350	3.2573	2.6712	2.6306	1.0920	1.1003
C4	2.9242	2.3968	1.4761		1.1590	3.8902	2.6431	3.3324	2.0968	2.0942
N5	3.7300	3.4280	2.6350	1.1590		4.6537	3.1387	4.1679	3.1615	3.1505
H6	1.0890	2.0164	3.2573	3.8902	4.6537		1.7823	1.7839	4.0225	3.5898
H7	1.0964	2.0829	2.6712	2.6431	3.1387	1.7823		1.7889	3.6679	3.0246
H8	1.0978	2.0794	2.6306	3.3324	4.1679	1.7839	1.7889		3.5868	2.4144
H9	3.2687	2.0117	1.0920	2.0968	3.1615	4.0225	3.6679	3.5868		1.7763
H10	2.6168	2.0747	1.1003	2.0942	3.1505	3.5898	3.0246	2.4144	1.7763

picture of Methoxyacetonitrile state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.445	O2	C1	H6	106.509
O2	C1	H7	111.404	O2	C1	H8	111.018
O2	C3	C4	113.038	O2	C3	H9	107.205
O2	C3	H10	111.803	C3	C4	N5	179.287
C4	C3	H9	108.548	C4	C3	H10	107.864
H6	C1	H7	109.290	H6	C1	H8	109.325
H7	C1	H8	109.233	H9	C3	H10	108.244

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.282
2	O	-0.300
3	C	-0.099
4	C	0.296
5	N	-0.475
6	H	0.170
7	H	0.165
8	H	0.142
9	H	0.201
10	H	0.180

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

	x	y	z	Total
	2.579	1.240	1.504	3.233
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.755	-5.796	0.733
y	-5.796	-28.166	0.690
z	0.733	0.690	-30.077

Traceless
	x	y	z
x	-7.633	-5.796	0.733
y	-5.796	5.250	0.690
z	0.733	0.690	2.383

Polar
3z²-r²	4.766
x²-y²	-8.589
xy	-5.796
xz	0.733
yz	0.690

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

	x	y	z
x	7.629	0.593	0.178
y	0.593	6.147	0.209
z	0.178	0.209	5.095

<r²> (average value of r²) Å²

<r²>	122.829
(<r²>)^1/2	11.083

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)

using model chemistry: B1B95/6-31+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: B1B95/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃OCH₂CN (Methoxyacetonitrile)