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	hartrees
Energy at 0K	-171.995190
Energy at 298.15K
HF Energy	-171.995190
Nuclear repulsion energy	102.532009

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'	3073	3073	29.87	83.54	0.71	0.83
2	A'	2999	2999	28.75	95.79	0.01	0.03
3	A'	2990	2990	11.25	150.00	0.06	0.11
4	A'	2283	2283	6.80	72.98	0.26	0.41
5	A'	1496	1496	6.58	7.56	0.74	0.85
6	A'	1460	1460	5.38	14.19	0.71	0.83
7	A'	1399	1399	1.56	2.03	0.35	0.52
8	A'	1328	1328	2.71	5.47	0.57	0.73
9	A'	1076	1076	4.10	2.69	0.14	0.25
10	A'	996	996	0.22	5.62	0.43	0.60
11	A'	828	828	0.05	4.88	0.14	0.25
12	A'	542	542	0.87	2.04	0.29	0.44
13	A'	208	208	3.52	2.98	0.73	0.85
14	A"	3079	3079	30.76	33.62	0.75	0.86
15	A"	3022	3022	4.36	101.28	0.75	0.86
16	A"	1488	1488	8.53	12.72	0.75	0.86
17	A"	1277	1277	0.05	5.95	0.75	0.86
18	A"	1100	1100	0.31	0.08	0.75	0.86
19	A"	781	781	3.68	0.39	0.75	0.86
20	A"	384	384	0.08	2.89	0.75	0.86
21	A"	219	219	0.78	0.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.560	0.000
C2	0.000	0.813	0.000
C3	-0.775	-0.427	0.000
N4	-1.370	-1.426	0.000
H5	2.057	1.516	0.000
H6	1.823	-0.007	0.887
H7	1.823	-0.007	-0.887
H8	-0.292	1.403	0.880
H9	-0.292	1.403	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5412	2.4989	3.5069	1.0959	1.0951	1.0951	2.1837	2.1837
C2	1.5412		1.4629	2.6251	2.1734	2.1867	2.1867	1.0988	1.0988
C3	2.4989	1.4629		1.1624	3.4344	2.7773	2.7773	2.0874	2.0874
N4	3.5069	2.6251	1.1624		4.5162	3.6049	3.6049	3.1525	3.1525
H5	1.0959	2.1734	3.4344	4.5162		1.7773	1.7773	2.5107	2.5107
H6	1.0951	2.1867	2.7773	3.6049	1.7773		1.7736	2.5414	3.0953
H7	1.0951	2.1867	2.7773	3.6049	1.7773	1.7736		3.0953	2.5414
H8	2.1837	1.0988	2.0874	3.1525	2.5107	2.5414	3.0953		1.7605
H9	2.1837	1.0988	2.0874	3.1525	2.5107	3.0953	2.5414	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.552	C1	C2	H8	110.493
C1	C2	H9	110.493	C2	C1	H5	109.859
C2	C1	H6	110.952	C2	C1	H7	110.952
C2	C3	N4	178.771	C3	C2	H8	108.305
C3	C2	H9	108.305	H5	C1	H6	108.427
H5	C1	H7	108.427	H6	C1	H7	108.141
H8	C2	H9	106.469

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

using model chemistry: B97D3/6-311G*

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	-0.603
2	C	-0.436
3	C	0.128
4	N	-0.251
5	H	0.217
6	H	0.226
7	H	0.226
8	H	0.247
9	H	0.247

	x	y	z	Total
	2.216	3.228	0.000	3.915
CHELPG
AIM
ESP

	x	y	z
x	5.788	1.265	0.000
y	1.265	6.226	0.000
z	0.000	0.000	4.308

<r²>	88.546
(<r²>)^1/2	9.410

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

using model chemistry: B97D3/6-311G*

States and conformations

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