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	hartrees
Energy at 0K	-282.828119
Energy at 298.15K	-282.835545
HF Energy	-282.828119
Nuclear repulsion energy	211.694522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3119	0.03
2	A'	3358	2965	0.07
3	A'	3284	2900	10.92
4	A'	3256	2875	6.49
5	A'	2436	2151	22.17
6	A'	1694	1496	3.29
7	A'	1674	1478	4.59
8	A'	1640	1448	2.47
9	A'	1575	1391	5.29
10	A'	1516	1339	8.10
11	A'	1441	1273	61.68
12	A'	1255	1108	20.97
13	A'	1204	1063	14.58
14	A'	1119	988	3.27
15	A'	1002	885	2.10
16	A'	968	854	1.52
17	A'	560	494	0.21
18	A'	433	382	0.73
19	A'	303	268	1.24
20	A'	132	116	1.85
21	A"	3535	3121	0.10
22	A"	3386	2990	10.55
23	A"	3346	2955	2.48
24	A"	1672	1476	3.75
25	A"	1373	1212	0.15
26	A"	1283	1133	1.54
27	A"	1229	1085	8.54
28	A"	1061	937	0.21
29	A"	880	777	2.07
30	A"	377	333	0.72
31	A"	208	184	0.16
32	A"	123	109	4.14
33	A"	84	75	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.444	2.368	0.000
C2	-1.408	0.827	0.000
O3	0.000	0.418	0.000
C4	-0.000	-1.046	0.000
C5	1.421	-1.518	0.000
N6	2.549	-1.900	0.000
H7	-2.485	2.715	0.000
H8	-0.941	2.762	0.891
H9	-0.941	2.762	-0.891
H10	-1.934	0.431	-0.895
H11	-1.934	0.431	0.895
H12	-0.512	-1.465	-0.898
H13	-0.512	-1.465	0.898

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5420	2.4271	3.7067	4.8281	5.8452	1.0970	1.0967	1.0967	2.1891	2.1891	4.0461	4.0461
C2	1.5420		1.4660	2.3424	3.6740	4.8054	2.1739	2.1814	2.1814	1.1110	1.1110	2.6194	2.6194
O3	2.4271	1.4660		1.4633	2.4011	3.4453	3.3842	2.6789	2.6789	2.1311	2.1311	2.1479	2.1479
C4	3.7067	2.3424	1.4633		1.4977	2.6888	4.5073	4.0223	4.0223	2.5927	2.5927	1.1152	1.1152
C5	4.8281	3.6740	2.4011	1.4977		1.1911	5.7596	4.9690	4.9690	3.9820	3.9820	2.1320	2.1320
N6	5.8452	4.8054	3.4453	2.6888	1.1911		6.8294	5.8916	5.8916	5.1318	5.1318	3.2195	3.2195
H7	1.0970	2.1739	3.3842	4.5073	5.7596	6.8294		1.7835	1.7835	2.5138	2.5138	4.7088	4.7088
H8	1.0967	2.1814	2.6789	4.0223	4.9690	5.8916	1.7835		1.7819	3.1000	2.5338	4.6104	4.2494
H9	1.0967	2.1814	2.6789	4.0223	4.9690	5.8916	1.7835	1.7819		2.5338	3.1000	4.2494	4.6104
H10	2.1891	1.1110	2.1311	2.5927	3.9820	5.1318	2.5138	3.1000	2.5338		1.7901	2.3706	2.9721
H11	2.1891	1.1110	2.1311	2.5927	3.9820	5.1318	2.5138	2.5338	3.1000	1.7901		2.9721	2.3706
H12	4.0461	2.6194	2.1479	1.1152	2.1320	3.2195	4.7088	4.6104	4.2494	2.3706	2.9721		1.7952
H13	4.0461	2.6194	2.1479	1.1152	2.1320	3.2195	4.7088	4.2494	4.6104	2.9721	2.3706	1.7952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.560	C1	C2	H10	110.152
C1	C2	H11	110.152	C2	C1	H7	109.780
C2	C1	H8	110.389	C2	C1	H9	110.389
C2	O3	C4	106.192	O3	C2	H10	110.827
O3	C2	H11	110.827	O3	C4	C5	108.359
O3	C4	H12	112.110	O3	C4	H13	112.110
C4	C5	N6	179.643	C5	C4	H12	108.473
C5	C4	H13	108.473	H7	C1	H8	108.788
H7	C1	H9	108.788	H8	C1	H9	108.663
H10	C2	H11	107.343	H12	C4	H13	107.203

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B1B95/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)