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	hartrees
Energy at 0K	-171.021266
Energy at 298.15K
HF Energy	-171.021266
Nuclear repulsion energy	103.740830

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'	3243	2947	30.03	67.04	0.66	0.79
2	A'	3197	2905	6.02	129.04	0.06	0.12
3	A'	3175	2885	21.59	136.16	0.01	0.02
4	A'	2582	2346	18.79	77.98	0.14	0.24
5	A'	1621	1473	5.01	1.86	0.70	0.82
6	A'	1599	1453	4.24	7.63	0.74	0.85
7	A'	1543	1402	0.68	0.75	0.24	0.38
8	A'	1472	1337	6.26	2.03	0.38	0.55
9	A'	1183	1075	4.04	4.66	0.11	0.21
10	A'	1069	972	1.27	6.51	0.41	0.58
11	A'	879	798	2.74	7.06	0.08	0.15
12	A'	600	545	1.16	1.75	0.21	0.35
13	A'	236	214	6.16	2.06	0.70	0.82
14	A"	3253	2956	28.81	5.79	0.75	0.86
15	A"	3227	2932	0.20	97.16	0.75	0.86
16	A"	1613	1466	6.93	5.08	0.75	0.86
17	A"	1395	1267	0.01	2.01	0.75	0.86
18	A"	1213	1103	0.26	0.01	0.75	0.86
19	A"	849	771	2.62	0.40	0.75	0.86
20	A"	437	397	1.54	1.99	0.75	0.86
21	A"	240	218	1.43	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.559	0.000
C2	0.000	0.810	0.000
C3	-0.772	-0.441	0.000
N4	-1.355	-1.405	0.000
H5	2.034	1.506	0.000
H6	1.808	0.001	0.877
H7	1.808	0.001	-0.877
H8	-0.296	1.379	0.872
H9	-0.296	1.379	-0.872

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5297	2.4907	3.4729	1.0822	1.0818	1.0818	2.1653	2.1653
C2	1.5297		1.4699	2.5967	2.1499	2.1663	2.1663	1.0822	1.0822
C3	2.4907	1.4699		1.1268	3.4152	2.7605	2.7605	2.0731	2.0731
N4	3.4729	2.5967	1.1268		4.4675	3.5706	3.5706	3.1036	3.1036
H5	1.0822	2.1499	3.4152	4.4675		1.7561	1.7561	2.4911	2.4911
H6	1.0818	2.1663	2.7605	3.5706	1.7561		1.7539	2.5146	3.0631
H7	1.0818	2.1663	2.7605	3.5706	1.7561	1.7539		3.0631	2.5146
H8	2.1653	1.0822	2.0731	3.1036	2.4911	2.5146	3.0631		1.7442
H9	2.1653	1.0822	2.0731	3.1036	2.4911	3.0631	2.5146	1.7442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.247	C1	C2	H8	110.828
C1	C2	H9	110.828	C2	C1	H5	109.609
C2	C1	H6	110.930	C2	C1	H7	110.930
C2	C3	N4	179.463	C3	C2	H8	107.676
C3	C2	H9	107.676	H5	C1	H6	108.492
H5	C1	H7	108.492	H6	C1	H7	108.316
H8	C2	H9	107.383

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.501
2	C	-0.113
3	C	0.981
4	N	-1.117
5	H	0.132
6	H	0.150
7	H	0.150
8	H	0.159
9	H	0.159

	x	y	z	Total
	2.466	3.572	0.000	4.341
CHELPG
AIM
ESP

	x	y	z
x	6.075	1.036	0.000
y	1.036	6.267	0.000
z	0.000	0.000	4.764

<r²>	87.494
(<r²>)^1/2	9.354

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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