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	hartrees
Energy at 0K	-170.997870
Energy at 298.15K
HF Energy	-170.997870
Nuclear repulsion energy	103.606970

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'	3268	2955	40.76	77.15	0.68	0.81
2	A'	3224	2916	9.07	125.68	0.10	0.18
3	A'	3200	2894	29.43	106.19	0.02	0.03
4	A'	2595	2347	13.73	55.35	0.24	0.38
5	A'	1636	1480	5.63	5.45	0.74	0.85
6	A'	1613	1459	4.00	14.74	0.75	0.86
7	A'	1554	1405	0.86	1.89	0.17	0.28
8	A'	1483	1341	4.83	2.49	0.50	0.67
9	A'	1192	1078	4.33	3.40	0.18	0.31
10	A'	1075	973	1.85	8.10	0.45	0.62
11	A'	883	799	3.35	5.94	0.16	0.28
12	A'	602	544	1.01	2.58	0.39	0.56
13	A'	237	214	5.65	3.04	0.73	0.84
14	A"	3279	2966	42.58	5.54	0.75	0.86
15	A"	3254	2943	0.10	124.49	0.75	0.86
16	A"	1630	1474	7.34	12.79	0.75	0.86
17	A"	1408	1273	0.03	5.82	0.75	0.86
18	A"	1223	1106	0.26	0.01	0.75	0.86
19	A"	853	771	2.53	0.43	0.75	0.86
20	A"	439	397	0.97	4.15	0.75	0.86
21	A"	241	218	1.13	0.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.560	0.000
C2	0.000	0.811	0.000
C3	-0.773	-0.441	0.000
N4	-1.357	-1.407	0.000
H5	2.039	1.506	0.000
H6	1.812	0.001	0.877
H7	1.812	0.001	-0.877
H8	-0.295	1.382	0.872
H9	-0.295	1.382	-0.872

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5308	2.4924	3.4770	1.0834	1.0828	1.0828	2.1669	2.1669
C2	1.5308		1.4709	2.6003	2.1539	2.1699	2.1699	1.0833	1.0833
C3	2.4924	1.4709		1.1295	3.4194	2.7651	2.7651	2.0765	2.0765
N4	3.4770	2.6003	1.1295		4.4739	3.5773	3.5773	3.1097	3.1097
H5	1.0834	2.1539	3.4194	4.4739		1.7559	1.7559	2.4944	2.4944
H6	1.0828	2.1699	2.7651	3.5773	1.7559		1.7543	2.5195	3.0669
H7	1.0828	2.1699	2.7651	3.5773	1.7559	1.7543		3.0669	2.5195
H8	2.1669	1.0833	2.0765	3.1097	2.4944	2.5195	3.0669		1.7430
H9	2.1669	1.0833	2.0765	3.1097	2.4944	3.0669	2.5195	1.7430

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.251	C1	C2	H8	110.814
C1	C2	H9	110.814	C2	C1	H5	109.772
C2	C1	H6	111.081	C2	C1	H7	111.081
C2	C3	N4	179.464	C3	C2	H8	107.812
C3	C2	H9	107.812	H5	C1	H6	108.304
H5	C1	H7	108.304	H6	C1	H7	108.207
H8	C2	H9	107.131

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

using model chemistry: HF/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	-0.608
2	C	-0.430
3	C	0.170
4	N	-0.341
5	H	0.226
6	H	0.231
7	H	0.231
8	H	0.261
9	H	0.261

	x	y	z	Total
	2.357	3.454	0.000	4.181
CHELPG
AIM
ESP

	x	y	z
x	5.204	1.058	0.000
y	1.058	5.657	0.000
z	0.000	0.000	4.047

<r²>	87.664
(<r²>)^1/2	9.363

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

using model chemistry: HF/6-311G*

States and conformations

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