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	hartrees
Energy at 0K	-172.121768
Energy at 298.15K
HF Energy	-172.121768
Nuclear repulsion energy	102.755689

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'	3120	3120	23.68	80.22	0.71	0.83
2	A'	3046	3046	23.66	57.94	0.04	0.07
3	A'	3044	3044	5.96	197.66	0.04	0.08
4	A'	2333	2333	7.81	68.66	0.26	0.41
5	A'	1520	1520	5.17	7.25	0.74	0.85
6	A'	1483	1483	4.93	12.87	0.72	0.84
7	A'	1423	1423	0.87	1.55	0.35	0.52
8	A'	1346	1346	2.93	4.25	0.54	0.70
9	A'	1092	1092	3.60	3.00	0.15	0.26
10	A'	1014	1014	0.31	5.90	0.42	0.59
11	A'	839	839	0.13	5.17	0.14	0.24
12	A'	546	546	0.98	2.02	0.32	0.49
13	A'	210	210	3.73	2.98	0.73	0.85
14	A"	3126	3126	23.92	29.74	0.75	0.86
15	A"	3079	3079	1.96	100.02	0.75	0.86
16	A"	1512	1512	7.10	11.67	0.75	0.86
17	A"	1292	1292	0.00	5.43	0.75	0.86
18	A"	1114	1114	0.49	0.07	0.75	0.86
19	A"	785	785	3.06	0.38	0.75	0.86
20	A"	392	392	0.12	3.08	0.75	0.86
21	A"	222	222	0.82	0.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.563	0.000
C2	0.000	0.812	0.000
C3	-0.771	-0.432	0.000
N4	-1.369	-1.423	0.000
H5	2.047	1.520	0.000
H6	1.820	0.000	0.885
H7	1.820	0.000	-0.885
H8	-0.295	1.392	0.880
H9	-0.295	1.392	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5389	2.4971	3.5049	1.0926	1.0918	1.0918	2.1793	2.1793
C2	1.5389		1.4633	2.6206	2.1658	2.1803	2.1803	1.0946	1.0946
C3	2.4971	1.4633		1.1574	3.4280	2.7721	2.7721	2.0803	2.0803
N4	3.5049	2.6206	1.1574		4.5086	3.6023	3.6023	3.1389	3.1389
H5	1.0926	2.1658	3.4280	4.5086		1.7737	1.7737	2.5045	2.5045
H6	1.0918	2.1803	2.7721	3.6023	1.7737		1.7710	2.5313	3.0862
H7	1.0918	2.1803	2.7721	3.6023	1.7737	1.7710		3.0862	2.5313
H8	2.1793	1.0946	2.0803	3.1389	2.5045	2.5313	3.0862		1.7603
H9	2.1793	1.0946	2.0803	3.1389	2.5045	3.0862	2.5313	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.540	C1	C2	H8	110.558
C1	C2	H9	110.558	C2	C1	H5	109.611
C2	C1	H6	110.808	C2	C1	H7	110.808
C2	C3	N4	179.251	C3	C2	H8	107.970
C3	C2	H9	107.970	H5	C1	H6	108.577
H5	C1	H7	108.577	H6	C1	H7	108.397
H8	C2	H9	107.039

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

using model chemistry: TPSSh/6-311G**

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	-0.301
2	C	-0.203
3	C	0.097
4	N	-0.300
5	H	0.123
6	H	0.133
7	H	0.133
8	H	0.159
9	H	0.159

	x	y	z	Total
	2.271	3.274	0.000	3.984
CHELPG
AIM
ESP

	x	y	z
x	5.753	1.245	0.000
y	1.245	6.148	0.000
z	0.000	0.000	4.288

<r²>	88.276
(<r²>)^1/2	9.396

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

using model chemistry: TPSSh/6-311G**

States and conformations

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