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	hartrees
Energy at 0K	-286.096780
Energy at 298.15K	-286.105273
HF Energy	-284.831858
Nuclear repulsion energy	217.642553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3275	36.31
2	A'	3203	3203	18.63
3	A'	3190	3190	40.03
4	A'	3162	3162	39.04
5	A'	2634	2634	3.56
6	A'	1671	1671	2.19
7	A'	1644	1644	2.65
8	A'	1635	1635	3.17
9	A'	1598	1598	6.88
10	A'	1550	1550	55.48
11	A'	1522	1522	63.36
12	A'	1296	1296	248.47
13	A'	1260	1260	35.35
14	A'	1135	1135	18.45
15	A'	1025	1025	23.35
16	A'	970	970	0.72
17	A'	609	609	2.40
18	A'	449	449	1.74
19	A'	329	329	3.27
20	A'	144	144	4.06
21	A"	3287	3287	38.75
22	A"	3230	3230	31.35
23	A"	3198	3198	57.08
24	A"	1619	1619	3.91
25	A"	1427	1427	5.05
26	A"	1392	1392	3.10
27	A"	1295	1295	7.92
28	A"	1137	1137	2.74
29	A"	883	883	0.09
30	A"	418	418	4.14
31	A"	270	270	0.63
32	A"	120	120	8.58
33	A"	83	83	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-0.689	2.604	0.000
C2	-1.142	1.156	0.000
O3	0.000	0.337	0.000
C4	-0.279	-1.017	0.000
C5	0.992	-1.771	0.000
N6	1.946	-2.383	0.000
H7	-1.550	3.268	0.000
H8	-0.088	2.813	0.881
H9	-0.088	2.813	-0.881
H10	-1.749	0.940	-0.881
H11	-1.749	0.940	0.881
H12	-0.849	-1.311	-0.881
H13	-0.849	-1.311	0.881

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5167	2.3685	3.6435	4.6863	5.6397	1.0879	1.0865	1.0865	2.1606	2.1606	4.0158	4.0158
C2	1.5167		1.4050	2.3380	3.6224	4.6968	2.1509	2.1518	2.1518	1.0916	1.0916	2.6363	2.6363
O3	2.3685	1.4050		1.3826	2.3301	3.3448	3.3153	2.6290	2.6290	2.0489	2.0489	2.0528	2.0528
C4	3.6435	2.3380	1.3826		1.4782	2.6110	4.4694	3.9342	3.9342	2.6011	2.6011	1.0898	1.0898
C5	4.6863	3.6224	2.3301	1.4782		1.1333	5.6439	4.7910	4.7910	3.9546	3.9546	2.0921	2.0921
N6	5.6397	4.6968	3.3448	2.6110	1.1333		6.6450	5.6489	5.6489	5.0469	5.0469	3.1202	3.1202
H7	1.0879	2.1509	3.3153	4.4694	5.6439	6.6450		1.7664	1.7664	2.4972	2.4972	4.7156	4.7156
H8	1.0865	2.1518	2.6290	3.9342	4.7910	5.6489	1.7664		1.7623	3.0610	2.5029	4.5486	4.1933
H9	1.0865	2.1518	2.6290	3.9342	4.7910	5.6489	1.7664	1.7623		2.5029	3.0610	4.1933	4.5486
H10	2.1606	1.0916	2.0489	2.6011	3.9546	5.0469	2.4972	3.0610	2.5029		1.7621	2.4244	2.9972
H11	2.1606	1.0916	2.0489	2.6011	3.9546	5.0469	2.4972	2.5029	3.0610	1.7621		2.9972	2.4244
H12	4.0158	2.6363	2.0528	1.0898	2.0921	3.1202	4.7156	4.5486	4.1933	2.4244	2.9972		1.7625
H13	4.0158	2.6363	2.0528	1.0898	2.0921	3.1202	4.7156	4.1933	4.5486	2.9972	2.4244	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.262	C1	C2	H10	110.807
C1	C2	H11	110.807	C2	C1	H7	110.260
C2	C1	H8	110.413	C2	C1	H9	110.413
C2	O3	C4	114.006	O3	C2	H10	109.665
O3	C2	H11	109.665	O3	C4	C5	109.031
O3	C4	H12	111.711	O3	C4	H13	111.711
C4	C5	N6	177.985	C5	C4	H12	108.168
C5	C4	H13	108.168	H7	C1	H8	108.655
H7	C1	H9	108.655	H8	C1	H9	108.388
H10	C2	H11	107.629	H12	C4	H13	107.929

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: CBS-Q

States and conformations

	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 C4H7NO (Ethoxyacetonitrile)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)