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	hartrees
Energy at 0K	-171.986520
Energy at 298.15K
HF Energy	-171.759367
Nuclear repulsion energy	103.014847

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'	3149	3149	16.17	68.15	0.70	0.82
2	A'	3076	3076	9.13	59.96	0.12	0.22
3	A'	3072	3072	12.87	212.57	0.01	0.01
4	A'	2292	2292	3.30	67.02	0.21	0.34
5	A'	1520	1520	5.38	4.03	0.74	0.85
6	A'	1489	1489	5.03	9.80	0.71	0.83
7	A'	1431	1431	1.22	0.76	0.27	0.42
8	A'	1360	1360	3.31	2.59	0.47	0.64
9	A'	1102	1102	3.38	3.86	0.11	0.21
10	A'	1025	1025	0.39	5.38	0.40	0.57
11	A'	846	846	0.17	5.85	0.09	0.17
12	A'	547	547	0.70	1.66	0.23	0.37
13	A'	212	212	4.12	2.41	0.73	0.85
14	A"	3154	3154	15.21	22.98	0.75	0.86
15	A"	3112	3112	0.54	86.16	0.75	0.86
16	A"	1512	1512	7.29	7.55	0.75	0.86
17	A"	1302	1302	0.00	3.23	0.75	0.86
18	A"	1124	1124	0.40	0.07	0.75	0.86
19	A"	796	796	2.83	0.27	0.75	0.86
20	A"	388	388	0.33	1.95	0.75	0.86
21	A"	224	224	1.04	0.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.564	0.000
C2	0.000	0.813	0.000
C3	-0.768	-0.431	0.000
N4	-1.363	-1.424	0.000
H5	2.042	1.513	0.000
H6	1.811	0.001	0.881
H7	1.811	0.001	-0.881
H8	-0.294	1.390	0.876
H9	-0.294	1.390	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5319	2.4869	3.4943	1.0879	1.0874	1.0874	2.1706	2.1706
C2	1.5319		1.4618	2.6190	2.1588	2.1714	2.1714	1.0898	1.0898
C3	2.4869	1.4618		1.1573	3.4170	2.7592	2.7592	2.0760	2.0760
N4	3.4943	2.6190	1.1573		4.4965	3.5887	3.5887	3.1352	3.1352
H5	1.0879	2.1588	3.4170	4.4965		1.7654	1.7654	2.4980	2.4980
H6	1.0874	2.1714	2.7592	3.5887	1.7654		1.7623	2.5222	3.0740
H7	1.0874	2.1714	2.7592	3.5887	1.7654	1.7623		3.0740	2.5222
H8	2.1706	1.0898	2.0760	3.1352	2.4980	2.5222	3.0740		1.7522
H9	2.1706	1.0898	2.0760	3.1352	2.4980	3.0740	2.5222	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.321	C1	C2	H8	110.640
C1	C2	H9	110.640	C2	C1	H5	109.823
C2	C1	H6	110.849	C2	C1	H7	110.849
C2	C3	N4	179.239	C3	C2	H8	108.015
C3	C2	H9	108.015	H5	C1	H6	108.496
H5	C1	H7	108.496	H6	C1	H7	108.255
H8	C2	H9	107.012

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

using model chemistry: B2PLYP/Def2TZVPP

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	-0.240
2	C	-0.014
3	C	-0.209
4	N	-0.035
5	H	0.092
6	H	0.098
7	H	0.098
8	H	0.105
9	H	0.105

	x	y	z	Total
	2.302	3.345	0.000	4.060
CHELPG
AIM
ESP

	x	y	z
x	6.189	1.176	0.001
y	1.176	6.478	0.000
z	0.001	0.000	4.753

<r²>	88.160
(<r²>)^1/2	9.389

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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