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	hartrees
Energy at 0K	-286.577623
Energy at 298.15K	-286.585393
HF Energy	-286.577623
Nuclear repulsion energy	215.580006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3004	22.72
2	A'	3064	2935	13.98
3	A'	2987	2862	67.45
4	A'	2978	2853	13.61
5	A'	2382	2282	0.31
6	A'	1560	1494	2.68
7	A'	1531	1467	0.73
8	A'	1525	1461	7.41
9	A'	1468	1406	9.61
10	A'	1434	1374	10.39
11	A'	1398	1340	73.06
12	A'	1168	1119	144.21
13	A'	1153	1104	85.90
14	A'	1048	1004	16.34
15	A'	959	919	10.19
16	A'	906	868	5.09
17	A'	558	535	1.14
18	A'	422	404	1.11
19	A'	302	289	2.30
20	A'	133	128	3.25
21	A"	3143	3011	24.13
22	A"	3012	2886	29.93
23	A"	3005	2879	60.00
24	A"	1514	1450	5.46
25	A"	1312	1257	2.11
26	A"	1268	1215	3.54
27	A"	1200	1149	6.86
28	A"	1046	1002	1.04
29	A"	835	800	0.62
30	A"	380	364	1.93
31	A"	254	244	0.36
32	A"	112	108	6.48
33	A"	78	74	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.925	2.554	0.000
C2	-1.236	1.068	0.000
O3	0.000	0.357	0.000
C4	-0.186	-1.038	0.000
C5	1.126	-1.701	0.000
N6	2.146	-2.253	0.000
H7	-1.854	3.134	0.000
H8	-0.345	2.825	0.887
H9	-0.345	2.825	-0.887
H10	-1.827	0.790	-0.889
H11	-1.827	0.790	0.889
H12	-0.749	-1.375	-0.887
H13	-0.749	-1.375	0.887

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5183	2.3839	3.6670	4.7242	5.7046	1.0953	1.0943	1.0943	2.1712	2.1712	4.0316	4.0316
C2	1.5183		1.4254	2.3525	3.6395	4.7396	2.1571	2.1604	2.1604	1.1029	1.1029	2.6439	2.6439
O3	2.3839	1.4254		1.4071	2.3465	3.3792	3.3393	2.6449	2.6449	2.0771	2.0771	2.0850	2.0850
C4	3.6670	2.3525	1.4071		1.4705	2.6299	4.4931	3.9662	3.9662	2.6119	2.6119	1.1035	1.1035
C5	4.7242	3.6395	2.3465	1.4705		1.1596	5.6804	4.8413	4.8413	3.9645	3.9645	2.0997	2.0997
N6	5.7046	4.7396	3.3792	2.6299	1.1596		6.7102	5.7252	5.7252	5.0828	5.0828	3.1525	3.1525
H7	1.0953	2.1571	3.3393	4.4931	5.6804	6.7102		1.7781	1.7781	2.5071	2.5071	4.7266	4.7266
H8	1.0943	2.1604	2.6449	3.9662	4.8413	5.7252	1.7781		1.7749	3.0806	2.5171	4.5769	4.2187
H9	1.0943	2.1604	2.6449	3.9662	4.8413	5.7252	1.7781	1.7749		2.5171	3.0806	4.2187	4.5769
H10	2.1712	1.1029	2.0771	2.6119	3.9645	5.0828	2.5071	3.0806	2.5171		1.7771	2.4184	3.0005
H11	2.1712	1.1029	2.0771	2.6119	3.9645	5.0828	2.5071	2.5171	3.0806	1.7771		3.0005	2.4184
H12	4.0316	2.6439	2.0850	1.1035	2.0997	3.1525	4.7266	4.5769	4.2187	2.4184	3.0005		1.7749
H13	4.0316	2.6439	2.0850	1.1035	2.0997	3.1525	4.7266	4.2187	4.5769	3.0005	2.4184	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.117	C1	C2	H10	110.861
C1	C2	H11	110.861	C2	C1	H7	110.191
C2	C1	H8	110.513	C2	C1	H9	110.513
C2	O3	C4	112.308	O3	C2	H10	109.829
O3	C2	H11	109.829	O3	C4	C5	109.240
O3	C4	H12	111.727	O3	C4	H13	111.727
C4	C5	N6	178.434	C5	C4	H12	108.480
C5	C4	H13	108.480	H7	C1	H8	108.589
H7	C1	H9	108.589	H8	C1	H9	108.385
H10	C2	H11	107.346	H12	C4	H13	107.074

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: B3LYPultrafine/6-31G*

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: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)