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	hartrees
Energy at 0K	-172.041035
Energy at 298.15K
HF Energy	-172.041035
Nuclear repulsion energy	103.529016

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'	3155	3024	14.46	68.21	0.69	0.82
2	A'	3077	2949	15.87	16.77	0.26	0.42
3	A'	3074	2947	4.84	286.16	0.01	0.03
4	A'	2385	2286	12.70	92.27	0.16	0.27
5	A'	1505	1442	5.70	2.88	0.73	0.84
6	A'	1470	1409	5.89	7.93	0.67	0.81
7	A'	1414	1355	1.48	0.50	0.50	0.67
8	A'	1348	1292	3.18	2.85	0.42	0.60
9	A'	1096	1050	3.57	5.50	0.12	0.21
10	A'	1035	992	0.43	3.56	0.45	0.62
11	A'	853	818	0.07	5.90	0.07	0.13
12	A'	553	530	0.83	1.37	0.16	0.28
13	A'	212	203	4.44	1.96	0.70	0.83
14	A"	3159	3028	13.29	24.59	0.75	0.86
15	A"	3112	2983	0.36	81.80	0.75	0.86
16	A"	1497	1435	7.79	5.09	0.75	0.86
17	A"	1289	1235	0.00	1.96	0.75	0.86
18	A"	1111	1065	0.40	0.10	0.75	0.86
19	A"	785	753	3.71	0.39	0.75	0.86
20	A"	397	380	0.44	1.26	0.75	0.86
21	A"	218	209	1.08	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.505	0.561	0.000
C2	0.000	0.806	0.000
C3	-0.765	-0.430	0.000
N4	-1.356	-1.414	0.000
H5	2.032	1.511	0.000
H6	1.806	0.000	0.880
H7	1.806	0.000	-0.880
H8	-0.296	1.383	0.874
H9	-0.296	1.383	-0.874

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5244	2.4767	3.4760	1.0866	1.0862	1.0862	2.1644	2.1644
C2	1.5244		1.4537	2.6010	2.1511	2.1648	2.1648	1.0892	1.0892
C3	2.4767	1.4537		1.1473	3.4049	2.7517	2.7517	2.0674	2.0674
N4	3.4760	2.6010	1.1473		4.4759	3.5740	3.5740	3.1165	3.1165
H5	1.0866	2.1511	3.4049	4.4759		1.7629	1.7629	2.4906	2.4906
H6	1.0862	2.1648	2.7517	3.5740	1.7629		1.7597	2.5170	3.0680
H7	1.0862	2.1648	2.7517	3.5740	1.7629	1.7597		3.0680	2.5170
H8	2.1644	1.0892	2.0674	3.1165	2.4906	2.5170	3.0680		1.7490
H9	2.1644	1.0892	2.0674	3.1165	2.4906	3.0680	2.5170	1.7490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.519	C1	C2	H8	110.713
C1	C2	H9	110.713	C2	C1	H5	109.809
C2	C1	H6	110.923	C2	C1	H7	110.923
C2	C3	N4	179.236	C3	C2	H8	107.929
C3	C2	H9	107.929	H5	C1	H6	108.456
H5	C1	H7	108.456	H6	C1	H7	108.196
H8	C2	H9	106.812

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

using model chemistry: B1B95/aug-cc-pVTZ

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	-0.998
2	C	-0.167
3	C	0.135
4	N	-0.485
5	H	0.301
6	H	0.314
7	H	0.314
8	H	0.293
9	H	0.293

	x	y	z	Total
	2.353	3.401	0.000	4.135
CHELPG
AIM
ESP

	x	y	z
x	6.585	1.160	0.000
y	1.160	6.767	0.000
z	0.000	0.000	5.068

<r²>	87.274
(<r²>)^1/2	9.342

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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