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	hartrees
Energy at 0K	-172.087130
Energy at 298.15K
HF Energy	-172.087130
Nuclear repulsion energy	103.365723

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'	3153	3153	13.73	68.34	0.70	0.82
2	A'	3074	3074	15.65	17.44	0.23	0.37
3	A'	3072	3072	4.27	256.76	0.02	0.03
4	A'	2384	2384	11.49	77.90	0.21	0.35
5	A'	1506	1506	6.29	4.24	0.74	0.85
6	A'	1472	1472	6.24	9.50	0.69	0.82
7	A'	1419	1419	1.77	0.76	0.35	0.52
8	A'	1352	1352	2.99	2.65	0.50	0.67
9	A'	1099	1099	3.91	4.06	0.12	0.22
10	A'	1035	1035	0.47	4.13	0.43	0.60
11	A'	855	855	0.06	5.31	0.09	0.17
12	A'	558	558	0.88	1.71	0.25	0.40
13	A'	214	214	4.22	2.42	0.73	0.85
14	A"	3158	3158	12.66	25.32	0.75	0.86
15	A"	3110	3110	0.37	83.69	0.75	0.86
16	A"	1498	1498	8.16	7.47	0.75	0.86
17	A"	1292	1292	0.02	3.08	0.75	0.86
18	A"	1115	1115	0.40	0.07	0.75	0.86
19	A"	790	790	4.03	0.32	0.75	0.86
20	A"	400	400	0.34	2.05	0.75	0.86
21	A"	220	220	1.04	0.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.507	0.562	0.000
C2	0.000	0.806	0.000
C3	-0.766	-0.432	0.000
N4	-1.359	-1.415	0.000
H5	2.036	1.514	0.000
H6	1.811	0.001	0.881
H7	1.811	0.001	-0.881
H8	-0.298	1.385	0.876
H9	-0.298	1.385	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5270	2.4812	3.4822	1.0889	1.0883	1.0883	2.1685	2.1685
C2	1.5270		1.4557	2.6042	2.1556	2.1689	2.1689	1.0914	1.0914
C3	2.4812	1.4557		1.1485	3.4115	2.7573	2.7573	2.0703	2.0703
N4	3.4822	2.6042	1.1485		4.4841	3.5814	3.5814	3.1200	3.1200
H5	1.0889	2.1556	3.4115	4.4841		1.7661	1.7661	2.4962	2.4962
H6	1.0883	2.1689	2.7573	3.5814	1.7661		1.7629	2.5220	3.0741
H7	1.0883	2.1689	2.7573	3.5814	1.7661	1.7629		3.0741	2.5220
H8	2.1685	1.0914	2.0703	3.1200	2.4962	2.5220	3.0741		1.7526
H9	2.1685	1.0914	2.0703	3.1200	2.4962	3.0741	2.5220	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.562	C1	C2	H8	110.726
C1	C2	H9	110.726	C2	C1	H5	109.852
C2	C1	H6	110.944	C2	C1	H7	110.944
C2	C3	N4	179.309	C3	C2	H8	107.889
C3	C2	H9	107.889	H5	C1	H6	108.421
H5	C1	H7	108.421	H6	C1	H7	108.179
H8	C2	H9	106.818

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

using model chemistry: mPW1PW91/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	-0.229
2	C	0.024
3	C	-0.266
4	N	0.001
5	H	0.085
6	H	0.095
7	H	0.095
8	H	0.097
9	H	0.097

	x	y	z	Total
	2.347	3.389	0.000	4.123
CHELPG
AIM
ESP

	x	y	z
x	6.194	1.204	0.000
y	1.204	6.485	0.000
z	0.000	0.000	4.724

<r²>	87.474
(<r²>)^1/2	9.353

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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