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	hartrees
Energy at 0K	-286.062738
Energy at 298.15K	-286.070557
HF Energy	-284.935358
Nuclear repulsion energy	216.564458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3004	20.15
2	A'	3067	2930	12.86
3	A'	3026	2891	36.01
4	A'	3008	2874	34.53
5	A'	2353	2248	0.67
6	A'	1552	1483	3.37
7	A'	1526	1458	1.63
8	A'	1521	1453	3.81
9	A'	1475	1409	7.08
10	A'	1428	1365	26.19
11	A'	1403	1341	50.73
12	A'	1200	1146	197.10
13	A'	1172	1120	18.15
14	A'	1080	1032	16.63
15	A'	965	922	9.91
16	A'	917	876	3.96
17	A'	557	532	0.94
18	A'	426	407	0.95
19	A'	302	288	2.09
20	A'	134	128	3.47
21	A"	3150	3010	21.51
22	A"	3059	2923	11.84
23	A"	3042	2906	49.02
24	A"	1504	1437	5.71
25	A"	1321	1262	3.19
26	A"	1284	1227	3.21
27	A"	1204	1151	5.91
28	A"	1052	1005	1.96
29	A"	831	794	0.26
30	A"	366	349	1.77
31	A"	249	238	0.37
32	A"	111	106	6.00
33	A"	77	73	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.004	2.514	0.000
C2	-1.256	1.023	0.000
O3	0.000	0.363	0.000
C4	-0.158	-1.029	0.000
C5	1.170	-1.662	0.000
N6	2.197	-2.192	0.000
H7	-1.950	3.055	0.000
H8	-0.436	2.801	0.884
H9	-0.436	2.801	-0.884
H10	-1.830	0.724	-0.885
H11	-1.830	0.724	0.885
H12	-0.704	-1.373	-0.886
H13	-0.704	-1.373	0.886

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5119	2.3734	3.6417	4.7076	5.6907	1.0900	1.0891	1.0891	2.1610	2.1610	3.9975	3.9975
C2	1.5119		1.4193	2.3270	3.6191	4.7181	2.1469	2.1487	2.1487	1.0965	1.0965	2.6135	2.6135
O3	2.3734	1.4193		1.4005	2.3387	3.3693	3.3239	2.6303	2.6303	2.0647	2.0647	2.0720	2.0720
C4	3.6417	2.3270	1.4005		1.4719	2.6270	4.4591	3.9405	3.9405	2.5787	2.5787	1.0957	1.0957
C5	4.7076	3.6191	2.3387	1.4719		1.1554	5.6553	4.8254	4.8254	3.9342	3.9342	2.0929	2.0929
N6	5.6907	4.7181	3.3693	2.6270	1.1554		6.6874	5.7137	5.7137	5.0499	5.0499	3.1418	3.1418
H7	1.0900	2.1469	3.3239	4.4591	5.6553	6.6874		1.7709	1.7709	2.4962	2.4962	4.6842	4.6842
H8	1.0891	2.1487	2.6303	3.9405	4.8254	5.7137	1.7709		1.7680	3.0641	2.5016	4.5419	4.1830
H9	1.0891	2.1487	2.6303	3.9405	4.8254	5.7137	1.7709	1.7680		2.5016	3.0641	4.1830	4.5419
H10	2.1610	1.0965	2.0647	2.5787	3.9342	5.0499	2.4962	3.0641	2.5016		1.7710	2.3802	2.9668
H11	2.1610	1.0965	2.0647	2.5787	3.9342	5.0499	2.4962	2.5016	3.0641	1.7710		2.9668	2.3802
H12	3.9975	2.6135	2.0720	1.0957	2.0929	3.1418	4.6842	4.5419	4.1830	2.3802	2.9668		1.7712
H13	3.9975	2.6135	2.0720	1.0957	2.0929	3.1418	4.6842	4.1830	4.5419	2.9668	2.3802	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.092	C1	C2	H10	110.874
C1	C2	H11	110.874	C2	C1	H7	110.141
C2	C1	H8	110.342	C2	C1	H9	110.342
C2	O3	C4	111.224	O3	C2	H10	109.643
O3	C2	H11	109.643	O3	C4	C5	108.994
O3	C4	H12	111.631	O3	C4	H13	111.631
C4	C5	N6	178.213	C5	C4	H12	108.312
C5	C4	H13	108.312	H7	C1	H8	108.721
H7	C1	H9	108.721	H8	C1	H9	108.526
H10	C2	H11	107.710	H12	C4	H13	107.853

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: QCISD/cc-pVTZ

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: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)