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	hartrees
Energy at 0K	-171.882629
Energy at 298.15K
HF Energy	-171.882629
Nuclear repulsion energy	102.861377

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'	3167	3024	14.86	81.56	0.70	0.83
2	A'	3081	2941	14.19	17.12	0.49	0.66
3	A'	3078	2939	9.83	249.63	0.01	0.03
4	A'	2384	2277	13.36	87.70	0.20	0.34
5	A'	1507	1439	7.80	6.08	0.72	0.84
6	A'	1472	1406	6.83	11.87	0.74	0.85
7	A'	1420	1356	2.88	2.21	0.36	0.53
8	A'	1350	1289	2.99	3.80	0.62	0.77
9	A'	1098	1049	4.68	4.63	0.14	0.24
10	A'	1037	990	0.69	4.97	0.49	0.66
11	A'	856	817	0.04	4.84	0.13	0.23
12	A'	552	527	1.15	2.40	0.33	0.50
13	A'	212	202	3.95	3.36	0.74	0.85
14	A"	3173	3029	13.25	30.01	0.75	0.86
15	A"	3125	2983	0.50	93.20	0.75	0.86
16	A"	1500	1433	10.03	11.11	0.75	0.86
17	A"	1287	1229	0.02	4.99	0.75	0.86
18	A"	1112	1062	0.52	0.07	0.75	0.86
19	A"	790	754	4.04	0.43	0.75	0.86
20	A"	396	378	0.11	3.30	0.75	0.86
21	A"	225	215	0.86	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.568	0.000
C2	0.000	0.810	0.000
C3	-0.766	-0.433	0.000
N4	-1.364	-1.427	0.000
H5	2.040	1.525	0.000
H6	1.818	0.005	0.885
H7	1.818	0.005	-0.885
H8	-0.300	1.391	0.880
H9	-0.300	1.391	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5309	2.4882	3.4996	1.0933	1.0927	1.0927	2.1751	2.1751
C2	1.5309		1.4606	2.6202	2.1616	2.1762	2.1762	1.0957	1.0957
C3	2.4882	1.4606		1.1597	3.4219	2.7664	2.7664	2.0778	2.0778
N4	3.4996	2.6202	1.1597		4.5055	3.5994	3.5994	3.1376	3.1376
H5	1.0933	2.1616	3.4219	4.5055		1.7728	1.7728	2.5032	2.5032
H6	1.0927	2.1762	2.7664	3.5994	1.7728		1.7705	2.5302	3.0850
H7	1.0927	2.1762	2.7664	3.5994	1.7728	1.7705		3.0850	2.5302
H8	2.1751	1.0957	2.0778	3.1376	2.5032	2.5302	3.0850		1.7599
H9	2.1751	1.0957	2.0778	3.1376	2.5032	3.0850	2.5302	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.534	C1	C2	H8	110.721
C1	C2	H9	110.721	C2	C1	H5	109.790
C2	C1	H6	110.985	C2	C1	H7	110.985
C2	C3	N4	179.357	C3	C2	H8	107.893
C3	C2	H9	107.893	H5	C1	H6	108.388
H5	C1	H7	108.388	H6	C1	H7	108.222
H8	C2	H9	106.853

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.517
2	C	-0.224
3	C	0.241
4	N	-0.478
5	H	0.179
6	H	0.188
7	H	0.188
8	H	0.212
9	H	0.212

	x	y	z	Total
	2.361	3.447	0.000	4.179
CHELPG
AIM
ESP

	x	y	z
x	5.937	1.301	0.000
y	1.301	6.497	0.000
z	0.000	0.000	4.517

<r²>	88.294
(<r²>)^1/2	9.396

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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