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	hartrees
Energy at 0K	-172.000637
Energy at 298.15K
HF Energy	-172.000637
Nuclear repulsion energy	102.998023

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'	3170	3170	15.51	69.42	0.70	0.82
2	A'	3084	3084	8.90	70.96	0.10	0.17
3	A'	3080	3080	13.57	235.45	0.00	0.01
4	A'	2380	2380	12.07	92.76	0.15	0.27
5	A'	1480	1480	5.54	2.99	0.73	0.85
6	A'	1443	1443	5.78	8.09	0.68	0.81
7	A'	1393	1393	1.63	0.79	0.41	0.58
8	A'	1330	1330	3.65	2.61	0.41	0.58
9	A'	1090	1090	3.13	6.83	0.13	0.23
10	A'	1038	1038	0.87	2.42	0.59	0.74
11	A'	855	855	0.09	6.03	0.06	0.12
12	A'	547	547	0.84	1.36	0.16	0.27
13	A'	210	210	4.30	1.97	0.70	0.83
14	A"	3173	3173	14.40	25.46	0.75	0.86
15	A"	3128	3128	0.50	82.57	0.75	0.86
16	A"	1472	1472	7.72	5.36	0.75	0.86
17	A"	1272	1272	0.00	2.00	0.75	0.86
18	A"	1096	1096	0.45	0.11	0.75	0.86
19	A"	775	775	3.59	0.37	0.75	0.86
20	A"	389	389	0.33	1.23	0.75	0.86
21	A"	218	218	1.05	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.508	0.570	0.000
C2	0.000	0.809	0.000
C3	-0.766	-0.434	0.000
N4	-1.359	-1.428	0.000
H5	2.032	1.530	0.000
H6	1.815	0.008	0.886
H7	1.815	0.008	-0.886
H8	-0.301	1.387	0.880
H9	-0.301	1.387	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5266	2.4854	3.4943	1.0936	1.0931	1.0931	2.1716	2.1716
C2	1.5266		1.4593	2.6167	2.1564	2.1722	2.1722	1.0957	1.0957
C3	2.4854	1.4593		1.1575	3.4182	2.7637	2.7637	2.0753	2.0753
N4	3.4943	2.6167	1.1575		4.4996	3.5940	3.5940	3.1333	3.1333
H5	1.0936	2.1564	3.4182	4.4996		1.7745	1.7745	2.4980	2.4980
H6	1.0931	2.1722	2.7637	3.5940	1.7745		1.7718	2.5258	3.0820
H7	1.0931	2.1722	2.7637	3.5940	1.7745	1.7718		3.0820	2.5258
H8	2.1716	1.0957	2.0753	3.1333	2.4980	2.5258	3.0820		1.7605
H9	2.1716	1.0957	2.0753	3.1333	2.4980	3.0820	2.5258	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.668	C1	C2	H8	110.736
C1	C2	H9	110.736	C2	C1	H5	109.656
C2	C1	H6	110.941	C2	C1	H7	110.941
C2	C3	N4	179.172	C3	C2	H8	107.781
C3	C2	H9	107.781	H5	C1	H6	108.477
H5	C1	H7	108.477	H6	C1	H7	108.273
H8	C2	H9	106.902

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

using model chemistry: B1B95/daug-cc-pVDZ

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	1.188
2	C	-0.413
3	C	0.959
4	N	-0.595
5	H	-0.347
6	H	-0.171
7	H	-0.171
8	H	-0.224
9	H	-0.224

	x	y	z	Total
	2.349	3.416	0.000	4.146
CHELPG
AIM
ESP

	x	y	z
x	6.655	1.178	0.000
y	1.178	6.869	0.000
z	0.000	0.000	5.142

<r²>	88.034
(<r²>)^1/2	9.383

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

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

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