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	hartrees
Energy at 0K	-172.043067
Energy at 298.15K
HF Energy	-172.043067
Nuclear repulsion energy	102.093111

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'	3038	3027	22.73	83.30	0.71	0.83
2	A'	2973	2962	21.92	107.27	0.01	0.02
3	A'	2960	2948	7.87	152.83	0.06	0.11
4	A'	2259	2250	5.87	72.76	0.26	0.41
5	A'	1473	1467	5.89	7.30	0.74	0.85
6	A'	1439	1433	5.04	14.07	0.71	0.83
7	A'	1381	1376	1.11	1.45	0.43	0.60
8	A'	1309	1304	2.62	5.29	0.55	0.71
9	A'	1061	1057	3.55	2.24	0.14	0.24
10	A'	976	972	0.19	6.19	0.39	0.57
11	A'	813	810	0.04	4.97	0.15	0.26
12	A'	534	532	0.95	1.95	0.26	0.42
13	A'	209	208	3.42	2.95	0.73	0.85
14	A"	3044	3032	22.83	35.23	0.75	0.86
15	A"	2986	2975	2.91	100.01	0.75	0.86
16	A"	1464	1458	7.45	11.93	0.75	0.86
17	A"	1256	1252	0.02	5.49	0.75	0.86
18	A"	1085	1081	0.37	0.10	0.75	0.86
19	A"	773	770	3.35	0.37	0.75	0.86
20	A"	381	380	0.08	2.82	0.75	0.86
21	A"	215	214	0.78	0.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.532	0.568	0.000
C2	0.000	0.811	0.000
C3	-0.779	-0.434	0.000
N4	-1.382	-1.431	0.000
H5	2.060	1.531	0.000
H6	1.840	0.003	0.889
H7	1.840	0.003	-0.889
H8	-0.294	1.401	0.883
H9	-0.294	1.401	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5513	2.5190	3.5336	1.0983	1.0977	1.0977	2.1925	2.1925
C2	1.5513		1.4689	2.6336	2.1824	2.1976	2.1976	1.1013	1.1013
C3	2.5190	1.4689		1.1647	3.4529	2.8000	2.8000	2.0928	2.0928
N4	3.5336	2.6336	1.1647		4.5410	3.6369	3.6369	3.1587	3.1587
H5	1.0983	2.1824	3.4529	4.5410		1.7816	1.7816	2.5177	2.5177
H6	1.0977	2.1976	2.8000	3.6369	1.7816		1.7788	2.5506	3.1059
H7	1.0977	2.1976	2.8000	3.6369	1.7816	1.7788		3.1059	2.5506
H8	2.1925	1.1013	2.0928	3.1587	2.5177	2.5506	3.1059		1.7656
H9	2.1925	1.1013	2.0928	3.1587	2.5177	3.1059	2.5506	1.7656

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.000	C1	C2	H8	110.337
C1	C2	H9	110.337	C2	C1	H5	109.719
C2	C1	H6	110.953	C2	C1	H7	110.953
C2	C3	N4	179.165	C3	C2	H8	108.178
C3	C2	H9	108.178	H5	C1	H6	108.448
H5	C1	H7	108.448	H6	C1	H7	108.244
H8	C2	H9	106.571

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

using model chemistry: BLYP/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	-0.287
2	C	-0.194
3	C	0.009
4	N	-0.195
5	H	0.115
6	H	0.126
7	H	0.126
8	H	0.150
9	H	0.150

	x	y	z	Total
	2.215	3.196	0.000	3.889
CHELPG
AIM
ESP

	x	y	z
x	5.937	1.280	0.000
y	1.280	6.302	0.000
z	0.000	0.000	4.407

<r²>	89.550
(<r²>)^1/2	9.463

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

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

States and conformations

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