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	hartrees
Energy at 0K	-171.765666
Energy at 298.15K
HF Energy	-171.630093
Nuclear repulsion energy	101.891090

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'	3164	3164	23.05	72.43	0.71	0.83
2	A'	3081	3081	19.99	97.26	0.01	0.02
3	A'	3076	3076	8.54	114.26	0.08	0.15
4	A'	2234	2234	1.34	42.30	0.28	0.44
5	A'	1567	1567	7.76	11.95	0.74	0.85
6	A'	1544	1544	6.58	22.88	0.71	0.83
7	A'	1482	1482	2.43	2.41	0.73	0.85
8	A'	1400	1400	1.71	7.74	0.65	0.79
9	A'	1131	1131	6.89	2.69	0.18	0.31
10	A'	1035	1035	0.56	7.62	0.43	0.61
11	A'	844	844	0.38	6.35	0.19	0.32
12	A'	536	536	1.67	2.07	0.39	0.56
13	A'	206	206	2.98	3.51	0.73	0.85
14	A"	3169	3169	22.88	30.10	0.75	0.86
15	A"	3115	3115	3.14	92.94	0.75	0.86
16	A"	1560	1560	8.48	22.64	0.75	0.86
17	A"	1330	1330	0.00	11.36	0.75	0.86
18	A"	1165	1165	0.69	0.09	0.75	0.86
19	A"	826	826	4.02	0.36	0.75	0.86
20	A"	370	370	0.00	4.00	0.75	0.86
21	A"	220	220	0.75	0.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.526	0.574	0.000
C2	0.000	0.819	0.000
C3	-0.775	-0.431	0.000
N4	-1.379	-1.448	0.000
H5	2.054	1.532	0.000
H6	1.831	0.011	0.886
H7	1.831	0.011	-0.886
H8	-0.286	1.407	0.880
H9	-0.286	1.407	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5456	2.5110	3.5389	1.0938	1.0934	1.0934	2.1800	2.1800
C2	1.5456		1.4708	2.6528	2.1742	2.1887	2.1887	1.0964	1.0964
C3	2.5110	1.4708		1.1821	3.4433	2.7876	2.7876	2.0962	2.0962
N4	3.5389	2.6528	1.1821		4.5453	3.6349	3.6349	3.1811	3.1811
H5	1.0938	2.1742	3.4433	4.5453		1.7747	1.7747	2.5029	2.5029
H6	1.0934	2.1887	2.7876	3.6349	1.7747		1.7728	2.5361	3.0904
H7	1.0934	2.1887	2.7876	3.6349	1.7747	1.7728		3.0904	2.5361
H8	2.1800	1.0964	2.0962	3.1811	2.5029	2.5361	3.0904		1.7593
H9	2.1800	1.0964	2.0962	3.1811	2.5029	3.0904	2.5361	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.673	C1	C2	H8	110.039
C1	C2	H9	110.039	C2	C1	H5	109.731
C2	C1	H6	110.898	C2	C1	H7	110.898
C2	C3	N4	178.923	C3	C2	H8	108.599
C3	C2	H9	108.599	H5	C1	H6	108.459
H5	C1	H7	108.459	H6	C1	H7	108.322
H8	C2	H9	106.698

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

using model chemistry: B2PLYP/6-31G

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	-0.405
2	C	-0.312
3	C	0.121
4	N	-0.267
5	H	0.153
6	H	0.162
7	H	0.162
8	H	0.192
9	H	0.192

	x	y	z	Total
	2.218	3.245	0.000	3.931
CHELPG
AIM
ESP

	x	y	z
x	5.018	1.223	0.000
y	1.223	5.682	0.000
z	0.000	0.000	3.865

<r²>	89.712
(<r²>)^1/2	9.472

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

using model chemistry: B2PLYP/6-31G

States and conformations

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