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	hartrees
Energy at 0K	-286.481348
Energy at 298.15K	-286.489116
HF Energy	-286.481348
Nuclear repulsion energy	216.578887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3032	17.45
2	A'	3078	2948	13.29
3	A'	3010	2883	66.29
4	A'	3005	2878	15.10
5	A'	2395	2295	0.98
6	A'	1502	1439	5.10
7	A'	1476	1414	2.56
8	A'	1468	1406	4.62
9	A'	1431	1371	8.42
10	A'	1385	1327	19.94
11	A'	1357	1300	43.23
12	A'	1183	1134	215.60
13	A'	1151	1103	18.53
14	A'	1076	1031	20.49
15	A'	966	926	4.07
16	A'	908	870	5.41
17	A'	556	532	0.99
18	A'	419	401	1.07
19	A'	297	284	2.29
20	A'	131	126	3.56
21	A"	3171	3037	19.70
22	A"	3049	2920	6.67
23	A"	3041	2913	54.11
24	A"	1457	1396	6.80
25	A"	1290	1235	2.54
26	A"	1245	1192	3.51
27	A"	1172	1123	5.63
28	A"	1015	972	0.80
29	A"	816	782	0.80
30	A"	369	354	1.58
31	A"	241	231	0.18
32	A"	116	111	6.41
33	A"	77	74	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-1.021	2.507	0.000
C2	-1.258	1.020	0.000
O3	0.000	0.365	0.000
C4	-0.144	-1.027	0.000
C5	1.177	-1.655	0.000
N6	2.204	-2.187	0.000
H7	-1.980	3.036	0.000
H8	-0.458	2.808	0.889
H9	-0.458	2.808	-0.889
H10	-1.832	0.712	-0.890
H11	-1.832	0.712	0.890
H12	-0.693	-1.377	-0.890
H13	-0.693	-1.377	0.890

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5064	2.3738	3.6416	4.7073	5.6952	1.0950	1.0943	1.0943	2.1618	2.1618	3.9988	3.9988
C2	1.5064		1.4185	2.3304	3.6171	4.7186	2.1415	2.1513	2.1513	1.1027	1.1027	2.6186	2.6186
O3	2.3738	1.4185		1.3988	2.3375	3.3712	3.3253	2.6401	2.6401	2.0659	2.0659	2.0751	2.0751
C4	3.6416	2.3304	1.3988		1.4623	2.6183	4.4585	3.9490	3.9490	2.5815	2.5815	1.1030	1.1030
C5	4.7073	3.6171	2.3375	1.4623		1.1563	5.6544	4.8355	4.8355	3.9300	3.9300	2.0893	2.0893
N6	5.6952	4.7186	3.3712	2.6183	1.1563		6.6919	5.7290	5.7290	5.0475	5.0475	3.1365	3.1365
H7	1.0950	2.1415	3.3253	4.4585	5.6544	6.6919		1.7774	1.7774	2.4931	2.4931	4.6824	4.6824
H8	1.0943	2.1513	2.6401	3.9490	4.8355	5.7290	1.7774		1.7771	3.0733	2.5065	4.5536	4.1920
H9	1.0943	2.1513	2.6401	3.9490	4.8355	5.7290	1.7774	1.7771		2.5065	3.0733	4.1920	4.5536
H10	2.1618	1.1027	2.0659	2.5815	3.9300	5.0475	2.4931	3.0733	2.5065		1.7796	2.3792	2.9712
H11	2.1618	1.1027	2.0659	2.5815	3.9300	5.0475	2.4931	2.5065	3.0733	1.7796		2.9712	2.3792
H12	3.9988	2.6186	2.0751	1.1030	2.0893	3.1365	4.6824	4.5536	4.1920	2.3792	2.9712		1.7798
H13	3.9988	2.6186	2.0751	1.1030	2.0893	3.1365	4.6824	4.1920	4.5536	2.9712	2.3792	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.467	C1	C2	H10	110.961
C1	C2	H11	110.961	C2	C1	H7	109.811
C2	C1	H8	110.628	C2	C1	H9	110.628
C2	O3	C4	111.614	O3	C2	H10	109.414
O3	C2	H11	109.414	O3	C4	C5	109.550
O3	C4	H12	111.544	O3	C4	H13	111.544
C4	C5	N6	178.076	C5	C4	H12	108.253
C5	C4	H13	108.253	H7	C1	H8	108.565
H7	C1	H9	108.565	H8	C1	H9	108.585
H10	C2	H11	107.604	H12	C4	H13	107.576

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B1B95/aug-cc-pVDZ

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: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)