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	hartrees
Energy at 0K	-172.151200
Energy at 298.15K
HF Energy	-172.151200
Nuclear repulsion energy	102.968608

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'	3113	3113	18.91	69.91	0.71	0.83
2	A'	3042	3042	20.25	94.99	0.02	0.04
3	A'	3038	3038	5.00	214.54	0.03	0.06
4	A'	2324	2324	10.02	95.21	0.15	0.27
5	A'	1517	1517	4.48	2.97	0.73	0.84
6	A'	1481	1481	4.85	8.24	0.67	0.80
7	A'	1422	1422	0.87	0.44	0.53	0.69
8	A'	1344	1344	3.28	3.44	0.42	0.59
9	A'	1091	1091	3.22	4.92	0.11	0.20
10	A'	1010	1010	0.20	5.13	0.38	0.55
11	A'	836	836	0.11	6.29	0.07	0.13
12	A'	544	544	0.80	1.49	0.13	0.23
13	A'	208	208	4.15	1.98	0.70	0.83
14	A"	3120	3120	18.16	25.39	0.75	0.86
15	A"	3072	3072	0.96	84.32	0.75	0.86
16	A"	1509	1509	6.53	5.11	0.75	0.86
17	A"	1290	1290	0.01	2.04	0.75	0.86
18	A"	1114	1114	0.46	0.11	0.75	0.86
19	A"	782	782	2.72	0.39	0.75	0.86
20	A"	387	387	0.30	1.20	0.75	0.86
21	A"	217	217	1.03	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.516	0.562	0.000
C2	0.000	0.811	0.000
C3	-0.770	-0.432	0.000
N4	-1.365	-1.420	0.000
H5	2.043	1.517	0.000
H6	1.816	-0.000	0.883
H7	1.816	-0.000	-0.883
H8	-0.295	1.389	0.878
H9	-0.295	1.389	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5359	2.4927	3.4973	1.0903	1.0895	1.0895	2.1756	2.1756
C2	1.5359		1.4617	2.6155	2.1613	2.1761	2.1761	1.0924	1.0924
C3	2.4927	1.4617		1.1538	3.4218	2.7668	2.7668	2.0769	2.0769
N4	3.4973	2.6155	1.1538		4.4990	3.5942	3.5942	3.1322	3.1322
H5	1.0903	2.1613	3.4218	4.4990		1.7699	1.7699	2.5003	2.5003
H6	1.0895	2.1761	2.7668	3.5942	1.7699		1.7669	2.5270	3.0806
H7	1.0895	2.1761	2.7668	3.5942	1.7699	1.7669		3.0806	2.5270
H8	2.1756	1.0924	2.0769	3.1322	2.5003	2.5270	3.0806		1.7569
H9	2.1756	1.0924	2.0769	3.1322	2.5003	3.0806	2.5270	1.7569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.497	C1	C2	H8	110.607
C1	C2	H9	110.607	C2	C1	H5	109.601
C2	C1	H6	110.822	C2	C1	H7	110.822
C2	C3	N4	179.253	C3	C2	H8	107.935
C3	C2	H9	107.935	H5	C1	H6	108.581
H5	C1	H7	108.581	H6	C1	H7	108.369
H8	C2	H9	107.052

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

using model chemistry: TPSSh/aug-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	-1.196
2	C	-0.564
3	C	0.060
4	N	-0.368
5	H	0.459
6	H	0.376
7	H	0.376
8	H	0.428
9	H	0.428

	x	y	z	Total
	2.360	3.389	0.000	4.130
CHELPG
AIM
ESP

	x	y	z
x	6.737	1.202	0.000
y	1.202	6.891	0.000
z	0.000	0.000	5.146

<r²>	88.130
(<r²>)^1/2	9.388

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

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

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