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	hartrees
Energy at 0K	-171.956541
Energy at 298.15K
HF Energy	-171.956541
Nuclear repulsion energy	102.439506

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	21.01	75.32	0.71	0.83
2	A'	3083	3083	8.29	102.61	0.09	0.16
3	A'	3079	3079	19.53	113.04	0.01	0.02
4	A'	2352	2352	8.65	50.76	0.30	0.46
5	A'	1555	1555	10.24	13.57	0.74	0.85
6	A'	1532	1532	9.78	20.76	0.71	0.83
7	A'	1477	1477	5.49	2.43	0.70	0.83
8	A'	1396	1396	1.88	7.20	0.64	0.78
9	A'	1132	1132	8.99	2.71	0.19	0.32
10	A'	1051	1051	0.97	7.25	0.43	0.61
11	A'	858	858	0.25	5.81	0.19	0.32
12	A'	556	556	1.89	2.42	0.43	0.60
13	A'	214	214	3.12	3.67	0.73	0.85
14	A"	3176	3176	20.39	27.11	0.75	0.86
15	A"	3129	3129	1.49	99.09	0.75	0.86
16	A"	1550	1550	11.34	23.02	0.75	0.86
17	A"	1325	1325	0.02	10.67	0.75	0.86
18	A"	1161	1161	0.77	0.06	0.75	0.86
19	A"	830	830	5.63	0.49	0.75	0.86
20	A"	388	388	0.00	4.65	0.75	0.86
21	A"	221	221	0.74	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.566	0.000
C2	0.000	0.814	0.000
C3	-0.771	-0.431	0.000
N4	-1.373	-1.432	0.000
H5	2.050	1.522	0.000
H6	1.823	0.002	0.886
H7	1.823	0.002	-0.886
H8	-0.288	1.401	0.880
H9	-0.288	1.401	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5396	2.4980	3.5154	1.0936	1.0933	1.0933	2.1763	2.1763
C2	1.5396		1.4647	2.6329	2.1688	2.1835	2.1835	1.0959	1.0959
C3	2.4980	1.4647		1.1683	3.4312	2.7752	2.7752	2.0887	2.0887
N4	3.5154	2.6329	1.1683		4.5216	3.6134	3.6134	3.1587	3.1587
H5	1.0936	2.1688	3.4312	4.5216		1.7739	1.7739	2.5008	2.5008
H6	1.0933	2.1835	2.7752	3.6134	1.7739		1.7725	2.5317	3.0870
H7	1.0933	2.1835	2.7752	3.6134	1.7739	1.7725		3.0870	2.5317
H8	2.1763	1.0959	2.0887	3.1587	2.5008	2.5317	3.0870		1.7602
H9	2.1763	1.0959	2.0887	3.1587	2.5008	3.0870	2.5317	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.480	C1	C2	H8	110.200
C1	C2	H9	110.200	C2	C1	H5	109.745
C2	C1	H6	110.924	C2	C1	H7	110.924
C2	C3	N4	179.244	C3	C2	H8	108.462
C3	C2	H9	108.462	H5	C1	H6	108.425
H5	C1	H7	108.425	H6	C1	H7	108.321
H8	C2	H9	106.853

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	-0.465
2	C	-0.362
3	C	0.133
4	N	-0.284
5	H	0.175
6	H	0.184
7	H	0.184
8	H	0.217
9	H	0.217

	x	y	z	Total
	2.287	3.333	0.000	4.042
CHELPG
AIM
ESP

	x	y	z
x	5.030	1.242	0.000
y	1.242	5.714	0.000
z	0.000	0.000	3.873

<r²>	88.653
(<r²>)^1/2	9.416

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)