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	hartrees
Energy at 0K	-172.013305
Energy at 298.15K
HF Energy	-172.013305
Nuclear repulsion energy	102.808519

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'	3172	3172	16.97	74.15	0.71	0.83
2	A'	3088	3088	8.28	81.57	0.11	0.19
3	A'	3082	3082	15.74	131.77	0.01	0.02
4	A'	2403	2403	8.72	55.08	0.30	0.46
5	A'	1523	1523	6.00	11.19	0.74	0.85
6	A'	1491	1491	5.46	17.12	0.72	0.84
7	A'	1438	1438	1.92	2.58	0.64	0.78
8	A'	1365	1365	3.08	4.71	0.60	0.75
9	A'	1106	1106	5.08	3.37	0.17	0.29
10	A'	1035	1035	0.78	5.47	0.49	0.66
11	A'	854	854	0.19	4.95	0.18	0.30
12	A'	554	554	1.03	1.99	0.43	0.60
13	A'	213	213	4.33	2.97	0.73	0.84
14	A"	3176	3176	16.18	27.51	0.75	0.86
15	A"	3135	3135	1.10	95.29	0.75	0.86
16	A"	1516	1516	7.80	19.03	0.75	0.86
17	A"	1299	1299	0.03	7.82	0.75	0.86
18	A"	1124	1124	0.33	0.11	0.75	0.86
19	A"	801	801	4.60	0.40	0.75	0.86
20	A"	398	398	0.37	3.67	0.75	0.86
21	A"	223	223	1.05	0.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.566	0.000
C2	0.000	0.813	0.000
C3	-0.769	-0.434	0.000
N4	-1.365	-1.427	0.000
H5	2.043	1.522	0.000
H6	1.817	0.003	0.885
H7	1.817	0.003	-0.885
H8	-0.297	1.393	0.880
H9	-0.297	1.393	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5337	2.4922	3.5009	1.0924	1.0921	1.0921	2.1760	2.1760
C2	1.5337		1.4656	2.6229	2.1625	2.1772	2.1772	1.0944	1.0944
C3	2.4922	1.4656		1.1574	3.4255	2.7675	2.7675	2.0819	2.0819
N4	3.5009	2.6229	1.1574		4.5062	3.5983	3.5983	3.1403	3.1403
H5	1.0924	2.1625	3.4255	4.5062		1.7724	1.7724	2.5033	2.5033
H6	1.0921	2.1772	2.7675	3.5983	1.7724		1.7704	2.5293	3.0843
H7	1.0921	2.1772	2.7675	3.5983	1.7724	1.7704		3.0843	2.5293
H8	2.1760	1.0944	2.0819	3.1403	2.5033	2.5293	3.0843		1.7597
H9	2.1760	1.0944	2.0819	3.1403	2.5033	3.0843	2.5293	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.372	C1	C2	H8	110.669
C1	C2	H9	110.669	C2	C1	H5	109.723
C2	C1	H6	110.904	C2	C1	H7	110.904
C2	C3	N4	179.344	C3	C2	H8	107.954
C3	C2	H9	107.954	H5	C1	H6	108.463
H5	C1	H7	108.463	H6	C1	H7	108.309
H8	C2	H9	107.018

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

using model chemistry: wB97X-D/6-31G**

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	-0.377
2	C	-0.301
3	C	0.325
4	N	-0.459
5	H	0.142
6	H	0.153
7	H	0.153
8	H	0.182
9	H	0.182

	x	y	z	Total
	2.262	3.286	0.000	3.989
CHELPG
AIM
ESP

	x	y	z
x	5.228	1.201	0.000
y	1.201	5.798	0.000
z	0.000	0.000	4.023

<r²>	87.964
(<r²>)^1/2	9.379

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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