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	hartrees
Energy at 0K	-172.008239
Energy at 298.15K
HF Energy	-171.755762
Nuclear repulsion energy	103.124106

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'	3144	3144	15.79	65.77	0.69	0.82
2	A'	3075	3075	10.72	33.68	0.21	0.34
3	A'	3072	3072	10.77	266.36	0.01	0.01
4	A'	2293	2293	4.43	82.49	0.15	0.26
5	A'	1522	1522	5.17	2.63	0.73	0.84
6	A'	1491	1491	5.17	7.75	0.69	0.82
7	A'	1430	1430	1.25	0.48	0.42	0.59
8	A'	1362	1362	3.45	2.78	0.40	0.57
9	A'	1104	1104	3.38	4.99	0.11	0.20
10	A'	1027	1027	0.33	4.83	0.40	0.57
11	A'	846	846	0.16	6.40	0.07	0.12
12	A'	544	544	0.70	1.33	0.14	0.24
13	A'	210	210	4.37	1.89	0.70	0.83
14	A"	3149	3149	14.60	21.27	0.75	0.86
15	A"	3108	3108	0.39	81.64	0.75	0.86
16	A"	1515	1515	7.28	4.88	0.75	0.86
17	A"	1305	1305	0.00	1.89	0.75	0.86
18	A"	1127	1127	0.41	0.09	0.75	0.86
19	A"	795	795	2.89	0.36	0.75	0.86
20	A"	386	386	0.45	1.15	0.75	0.86
21	A"	221	221	1.11	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.562	0.000
C2	0.000	0.812	0.000
C3	-0.767	-0.430	0.000
N4	-1.361	-1.422	0.000
H5	2.040	1.511	0.000
H6	1.809	-0.000	0.881
H7	1.809	-0.000	-0.881
H8	-0.293	1.390	0.876
H9	-0.293	1.390	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5304	2.4837	3.4896	1.0873	1.0868	1.0868	2.1680	2.1680
C2	1.5304		1.4596	2.6158	2.1565	2.1695	2.1695	1.0891	1.0891
C3	2.4837	1.4596		1.1563	3.4129	2.7561	2.7561	2.0741	2.0741
N4	3.4896	2.6158	1.1563		4.4911	3.5839	3.5839	3.1326	3.1326
H5	1.0873	2.1565	3.4129	4.4911		1.7646	1.7646	2.4944	2.4944
H6	1.0868	2.1695	2.7561	3.5839	1.7646		1.7616	2.5193	3.0712
H7	1.0868	2.1695	2.7561	3.5839	1.7646	1.7616		3.0712	2.5193
H8	2.1680	1.0891	2.0741	3.1326	2.4944	2.5193	3.0712		1.7514
H9	2.1680	1.0891	2.0741	3.1326	2.4944	3.0712	2.5193	1.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.319	C1	C2	H8	110.587
C1	C2	H9	110.587	C2	C1	H5	109.782
C2	C1	H6	110.842	C2	C1	H7	110.842
C2	C3	N4	179.177	C3	C2	H8	108.058
C3	C2	H9	108.058	H5	C1	H6	108.513
H5	C1	H7	108.513	H6	C1	H7	108.278
H8	C2	H9	107.038

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/daug-cc-pVTZ

States and conformations

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