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	hartrees
Energy at 0K	-172.016230
Energy at 298.15K
HF Energy	-172.016230
Nuclear repulsion energy	102.648922

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'	3165	3015	13.82	79.73	0.71	0.83
2	A'	3079	2933	6.41	122.90	0.07	0.13
3	A'	3069	2924	17.91	119.84	0.01	0.01
4	A'	2395	2282	9.28	57.72	0.26	0.42
5	A'	1487	1416	5.85	8.47	0.74	0.85
6	A'	1456	1387	5.35	13.77	0.73	0.84
7	A'	1410	1343	1.00	1.71	0.43	0.60
8	A'	1347	1284	4.31	2.77	0.53	0.69
9	A'	1097	1045	3.60	4.26	0.16	0.28
10	A'	1040	991	0.96	4.39	0.52	0.69
11	A'	856	815	0.22	5.03	0.13	0.23
12	A'	552	526	0.91	1.64	0.36	0.53
13	A'	214	203	3.61	2.65	0.73	0.84
14	A"	3167	3017	12.60	29.78	0.75	0.86
15	A"	3127	2979	0.69	101.21	0.75	0.86
16	A"	1478	1408	7.85	14.33	0.75	0.86
17	A"	1284	1223	0.02	4.95	0.75	0.86
18	A"	1108	1055	0.64	0.08	0.75	0.86
19	A"	794	756	4.28	0.40	0.75	0.86
20	A"	398	379	0.13	2.72	0.75	0.86
21	A"	227	217	0.78	0.52	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.570	0.000
C2	0.000	0.813	0.000
C3	-0.768	-0.436	0.000
N4	-1.363	-1.430	0.000
H5	2.044	1.532	0.000
H6	1.820	0.004	0.890
H7	1.820	0.004	-0.890
H8	-0.303	1.394	0.885
H9	-0.303	1.394	-0.885

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5320	2.4932	3.5031	1.0991	1.0991	1.0991	2.1813	2.1813
C2	1.5320		1.4665	2.6249	2.1667	2.1814	2.1814	1.1009	1.1009
C3	2.4932	1.4665		1.1585	3.4327	2.7720	2.7720	2.0853	2.0853
N4	3.5031	2.6249	1.1585		4.5149	3.6026	3.6026	3.1437	3.1437
H5	1.0991	2.1667	3.4327	4.5149		1.7833	1.7833	2.5118	2.5118
H6	1.0991	2.1814	2.7720	3.6026	1.7833		1.7809	2.5374	3.0967
H7	1.0991	2.1814	2.7720	3.6026	1.7833	1.7809		3.0967	2.5374
H8	2.1813	1.1009	2.0853	3.1437	2.5118	2.5374	3.0967		1.7693
H9	2.1813	1.1009	2.0853	3.1437	2.5118	3.0967	2.5374	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.482	C1	C2	H8	110.822
C1	C2	H9	110.822	C2	C1	H5	109.776
C2	C1	H6	110.938	C2	C1	H7	110.938
C2	C3	N4	179.281	C3	C2	H8	107.773
C3	C2	H9	107.773	H5	C1	H6	108.440
H5	C1	H7	108.440	H6	C1	H7	108.231
H8	C2	H9	106.940

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

using model chemistry: wB97X-D/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	-0.081
2	C	-0.066
3	C	-0.098
4	N	-0.119
5	H	0.054
6	H	0.066
7	H	0.066
8	H	0.089
9	H	0.089

	x	y	z	Total
	2.215	3.219	0.000	3.908
CHELPG
AIM
ESP

	x	y	z
x	5.466	1.139	0.000
y	1.139	5.882	0.000
z	0.000	0.000	4.153

<r²>	88.157
(<r²>)^1/2	9.389

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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