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	hartrees
Energy at 0K	-171.906513
Energy at 298.15K
HF Energy	-171.906513
Nuclear repulsion energy	102.576073

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'	3066	3029	13.64	73.83	0.70	0.82
2	A'	2989	2953	17.02	115.58	0.01	0.02
3	A'	2976	2940	4.68	176.29	0.04	0.07
4	A'	2270	2243	8.62	85.99	0.22	0.36
5	A'	1455	1437	6.07	4.85	0.74	0.85
6	A'	1417	1400	6.36	10.59	0.66	0.80
7	A'	1365	1348	1.63	0.75	0.45	0.62
8	A'	1296	1281	2.36	3.59	0.52	0.69
9	A'	1057	1044	3.48	3.99	0.12	0.21
10	A'	1002	990	0.21	3.98	0.43	0.60
11	A'	829	819	0.09	5.34	0.09	0.17
12	A'	537	530	0.87	1.71	0.20	0.34
13	A'	205	203	3.53	2.50	0.74	0.85
14	A"	3069	3032	12.76	31.04	0.75	0.86
15	A"	3010	2974	0.80	86.65	0.75	0.86
16	A"	1446	1429	7.91	8.01	0.75	0.86
17	A"	1244	1229	0.02	3.43	0.75	0.86
18	A"	1072	1059	0.45	0.14	0.75	0.86
19	A"	764	755	3.85	0.31	0.75	0.86
20	A"	382	378	0.09	1.83	0.75	0.86
21	A"	213	210	0.89	0.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.567	0.000
C2	0.000	0.809	0.000
C3	-0.770	-0.431	0.000
N4	-1.369	-1.428	0.000
H5	2.048	1.528	0.000
H6	1.825	0.001	0.888
H7	1.825	0.001	-0.888
H8	-0.299	1.396	0.882
H9	-0.299	1.396	-0.882

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5370	2.4962	3.5094	1.0974	1.0969	1.0969	2.1830	2.1830
C2	1.5370		1.4599	2.6231	2.1707	2.1843	2.1843	1.1010	1.1010
C3	2.4962	1.4599		1.1632	3.4322	2.7766	2.7766	2.0831	2.0831
N4	3.5094	2.6231	1.1632		4.5185	3.6103	3.6103	3.1466	3.1466
H5	1.0974	2.1707	3.4322	4.5185		1.7801	1.7801	2.5108	2.5108
H6	1.0969	2.1843	2.7766	3.6103	1.7801		1.7765	2.5405	3.0967
H7	1.0969	2.1843	2.7766	3.6103	1.7801	1.7765		3.0967	2.5405
H8	2.1830	1.1010	2.0831	3.1466	2.5108	2.5405	3.0967		1.7647
H9	2.1830	1.1010	2.0831	3.1466	2.5108	3.0967	2.5405	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.776	C1	C2	H8	110.601
C1	C2	H9	110.601	C2	C1	H5	109.845
C2	C1	H6	110.952	C2	C1	H7	110.952
C2	C3	N4	179.162	C3	C2	H8	108.048
C3	C2	H9	108.048	H5	C1	H6	108.431
H5	C1	H7	108.431	H6	C1	H7	108.147
H8	C2	H9	106.523

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

using model chemistry: PBEPBE/Def2TZVPP

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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Number	Element	Mulliken
1	C	-0.243
2	C	0.012
3	C	-0.304
4	N	0.043
5	H	0.089
6	H	0.100
7	H	0.100
8	H	0.102
9	H	0.102

	x	y	z	Total
	2.311	3.331	0.000	4.054
CHELPG
AIM
ESP

	x	y	z
x	6.531	1.303	0.000
y	1.303	6.822	0.000
z	0.000	0.000	4.925

<r²>	88.671
(<r²>)^1/2	9.417

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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