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	hartrees
Energy at 0K	-171.797613
Energy at 298.15K
HF Energy	-171.021567
Nuclear repulsion energy	103.287768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3180	3180	11.23	60.74	0.68	0.81
2	A'	3107	3107	6.69	60.59	0.10	0.19
3	A'	3101	3101	10.47	229.22	0.00	0.01
4	A'	2221	2221	0.29	64.80	0.15	0.26
5	A'	1530	1530	4.98	2.74	0.74	0.85
6	A'	1499	1499	5.68	6.88	0.70	0.82
7	A'	1427	1427	1.69	0.68	0.30	0.46
8	A'	1363	1363	2.94	2.31	0.41	0.58
9	A'	1109	1109	3.37	6.06	0.11	0.20
10	A'	1049	1049	0.40	3.53	0.47	0.64
11	A'	861	861	0.04	6.37	0.06	0.11
12	A'	536	536	0.46	1.02	0.13	0.23
13	A'	203	203	4.13	1.67	0.71	0.83
14	A"	3184	3184	9.59	18.60	0.75	0.86
15	A"	3146	3146	0.07	75.80	0.75	0.86
16	A"	1526	1526	7.59	4.63	0.75	0.86
17	A"	1312	1312	0.00	1.74	0.75	0.86
18	A"	1130	1130	0.47	0.10	0.75	0.86
19	A"	794	794	2.74	0.30	0.75	0.86
20	A"	378	378	0.35	0.92	0.75	0.86
21	A"	220	220	1.07	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.499	0.551	0.000
C2	0.000	0.819	0.000
C3	-0.766	-0.416	0.000
N4	-1.350	-1.425	0.000
H5	2.041	1.492	0.000
H6	1.787	-0.016	0.880
H7	1.787	-0.016	-0.880
H8	-0.284	1.398	0.875
H9	-0.284	1.398	-0.875

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5232	2.4627	3.4673	1.0855	1.0854	1.0854	2.1597	2.1597
C2	1.5232		1.4530	2.6184	2.1488	2.1598	2.1598	1.0874	1.0874
C3	2.4627	1.4530		1.1657	3.3933	2.7298	2.7298	2.0711	2.0711
N4	3.4673	2.6184	1.1657		4.4725	3.5502	3.5502	3.1418	3.1418
H5	1.0855	2.1488	3.3933	4.4725		1.7636	1.7636	2.4857	2.4857
H6	1.0854	2.1598	2.7298	3.5502	1.7636		1.7603	2.5074	3.0609
H7	1.0854	2.1598	2.7298	3.5502	1.7636	1.7603		3.0609	2.5074
H8	2.1597	1.0874	2.0711	3.1418	2.4857	2.5074	3.0609		1.7510
H9	2.1597	1.0874	2.0711	3.1418	2.4857	3.0609	2.5074	1.7510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.657	C1	C2	H8	110.527
C1	C2	H9	110.527	C2	C1	H5	109.769
C2	C1	H6	110.658	C2	C1	H7	110.658
C2	C3	N4	178.305	C3	C2	H8	108.373
C3	C2	H9	108.373	H5	C1	H6	108.663
H5	C1	H7	108.663	H6	C1	H7	108.373
H8	C2	H9	107.241

All results from a given calculation for C₂H₅CN (ethyl cyanide)

using model chemistry: MP2=FULL/daug-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 C2H5CN (ethyl cyanide)

using model chemistry: MP2=FULL/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅CN (ethyl cyanide)