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	hartrees
Energy at 0K	-170.915932
Energy at 298.15K
HF Energy	-170.915932
Nuclear repulsion energy	102.743625

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'	3166	3040	12.22	66.25	0.71	0.83
2	A'	3085	2963	14.30	37.21	0.04	0.08
3	A'	3082	2960	1.87	149.98	0.05	0.10
4	A'	2373	2279	4.10	43.53	0.30	0.46
5	A'	1564	1502	9.65	15.22	0.74	0.85
6	A'	1528	1467	11.60	19.51	0.70	0.82
7	A'	1464	1406	8.49	2.60	0.74	0.85
8	A'	1380	1325	1.94	8.26	0.68	0.81
9	A'	1128	1083	10.01	1.90	0.13	0.23
10	A'	1032	991	0.37	6.29	0.42	0.59
11	A'	859	825	0.02	5.21	0.20	0.33
12	A'	604	580	2.16	2.18	0.40	0.57
13	A'	244	234	2.38	2.50	0.72	0.84
14	A"	3172	3046	10.65	23.85	0.75	0.86
15	A"	3122	2998	0.21	90.17	0.75	0.86
16	A"	1560	1498	11.43	23.40	0.75	0.86
17	A"	1343	1290	0.08	9.97	0.75	0.86
18	A"	1160	1114	1.10	0.14	0.75	0.86
19	A"	822	789	7.23	0.67	0.75	0.86
20	A"	463	444	0.16	3.54	0.75	0.86
21	A"	230	221	0.48	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.519	0.541	0.000
C2	0.000	0.817	0.000
C3	-0.770	-0.417	0.000
N4	-1.373	-1.412	0.000
H5	2.066	1.489	0.000
H6	1.803	-0.030	0.889
H7	1.803	-0.030	-0.889
H8	-0.276	1.406	0.885
H9	-0.276	1.406	-0.885

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5437	2.4812	3.4899	1.0947	1.0942	1.0942	2.1798	2.1798
C2	1.5437		1.4552	2.6188	2.1725	2.1816	2.1816	1.0978	1.0978
C3	2.4812	1.4552		1.1636	3.4172	2.7498	2.7498	2.0857	2.0857
N4	3.4899	2.6188	1.1636		4.4997	3.5764	3.5764	3.1509	3.1509
H5	1.0947	2.1725	3.4172	4.4997		1.7795	1.7795	2.5050	2.5050
H6	1.0942	2.1816	2.7498	3.5764	1.7795		1.7783	2.5264	3.0870
H7	1.0942	2.1816	2.7498	3.5764	1.7795	1.7783		3.0870	2.5264
H8	2.1798	1.0978	2.0857	3.1509	2.5050	2.5264	3.0870		1.7699
H9	2.1798	1.0978	2.0857	3.1509	2.5050	3.0870	2.5264	1.7699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.628	C1	C2	H8	110.074
C1	C2	H9	110.074	C2	C1	H5	109.681
C2	C1	H6	110.431	C2	C1	H7	110.431
C2	C3	N4	179.280	C3	C2	H8	108.761
C3	C2	H9	108.761	H5	C1	H6	108.774
H5	C1	H7	108.774	H6	C1	H7	108.709
H8	C2	H9	107.434

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

using model chemistry: PBE1PBE/3-21G

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	-0.618
2	C	-0.530
3	C	0.371
4	N	-0.499
5	H	0.232
6	H	0.241
7	H	0.241
8	H	0.281
9	H	0.281

	x	y	z	Total
	2.164	3.069	0.000	3.755
CHELPG
AIM
ESP

	x	y	z
x	4.794	1.147	0.000
y	1.147	5.321	0.000
z	0.000	0.000	3.637

<r²>	87.796
(<r²>)^1/2	9.370

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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