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	hartrees
Energy at 0K	-172.147802
Energy at 298.15K
HF Energy	-172.147802
Nuclear repulsion energy	103.113710

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'	3114	3016	17.03	71.09	0.70	0.82
2	A'	3045	2950	18.68	75.98	0.02	0.05
3	A'	3041	2946	4.29	213.58	0.03	0.06
4	A'	2353	2280	9.96	81.36	0.20	0.33
5	A'	1507	1460	5.65	3.55	0.72	0.84
6	A'	1476	1430	5.27	9.27	0.67	0.80
7	A'	1422	1377	1.24	0.52	0.41	0.58
8	A'	1351	1309	3.09	3.39	0.42	0.59
9	A'	1095	1061	3.54	3.68	0.12	0.21
10	A'	1012	981	0.28	5.44	0.37	0.54
11	A'	839	813	0.12	5.38	0.09	0.17
12	A'	551	533	0.82	1.62	0.18	0.31
13	A'	213	207	4.37	2.26	0.73	0.84
14	A"	3119	3021	16.15	26.50	0.75	0.86
15	A"	3072	2976	0.80	86.24	0.75	0.86
16	A"	1499	1453	7.30	6.34	0.75	0.86
17	A"	1292	1252	0.00	2.51	0.75	0.86
18	A"	1117	1083	0.34	0.07	0.75	0.86
19	A"	793	768	3.37	0.36	0.75	0.86
20	A"	391	379	0.44	1.70	0.75	0.86
21	A"	220	213	1.07	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.563	0.000
C2	0.000	0.807	0.000
C3	-0.771	-0.433	0.000
N4	-1.365	-1.417	0.000
H5	2.042	1.516	0.000
H6	1.819	0.002	0.881
H7	1.819	0.002	-0.881
H8	-0.295	1.387	0.876
H9	-0.295	1.387	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5347	2.4940	3.4954	1.0887	1.0881	1.0881	2.1729	2.1729
C2	1.5347		1.4607	2.6097	2.1614	2.1757	2.1757	1.0910	1.0910
C3	2.4940	1.4607		1.1491	3.4224	2.7703	2.7703	2.0757	2.0757
N4	3.4954	2.6097	1.1491		4.4956	3.5958	3.5958	3.1267	3.1267
H5	1.0887	2.1614	3.4224	4.4956		1.7659	1.7659	2.4987	2.4987
H6	1.0881	2.1757	2.7703	3.5958	1.7659		1.7630	2.5269	3.0779
H7	1.0881	2.1757	2.7703	3.5958	1.7659	1.7630		3.0779	2.5269
H8	2.1729	1.0910	2.0757	3.1267	2.4987	2.5269	3.0779		1.7518
H9	2.1729	1.0910	2.0757	3.1267	2.4987	3.0779	2.5269	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.710	C1	C2	H8	110.558
C1	C2	H9	110.558	C2	C1	H5	109.787
C2	C1	H6	110.950	C2	C1	H7	110.950
C2	C3	N4	179.282	C3	C2	H8	107.995
C3	C2	H9	107.995	H5	C1	H6	108.432
H5	C1	H7	108.432	H6	C1	H7	108.210
H8	C2	H9	106.797

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

using model chemistry: B3LYP/cc-pVQZ

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	-0.236
2	C	-0.101
3	C	0.009
4	N	-0.219
5	H	0.096
6	H	0.099
7	H	0.099
8	H	0.126
9	H	0.126

	x	y	z	Total
	2.347	3.384	0.000	4.118
CHELPG
AIM
ESP

	x	y	z
x	6.436	1.193	0.000
y	1.193	6.647	0.000
z	0.000	0.000	4.903

<r²>	88.142
(<r²>)^1/2	9.388

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

using model chemistry: B3LYP/cc-pVQZ

States and conformations

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