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	hartrees
Energy at 0K	-172.136635
Energy at 298.15K
HF Energy	-172.136635
Nuclear repulsion energy	103.075879

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	3012	16.79	69.28	0.70	0.82
2	A'	3047	2947	18.55	83.40	0.02	0.04
3	A'	3042	2943	4.28	222.50	0.03	0.05
4	A'	2352	2275	11.59	96.23	0.16	0.27
5	A'	1506	1457	5.55	2.74	0.72	0.84
6	A'	1475	1427	5.28	8.28	0.67	0.80
7	A'	1420	1374	1.19	0.40	0.56	0.72
8	A'	1351	1307	3.33	3.35	0.41	0.58
9	A'	1094	1059	3.49	4.39	0.11	0.20
10	A'	1012	979	0.27	5.25	0.37	0.54
11	A'	839	811	0.14	5.92	0.07	0.14
12	A'	550	533	0.82	1.52	0.13	0.23
13	A'	214	207	4.50	2.00	0.71	0.83
14	A"	3119	3017	15.78	25.17	0.75	0.86
15	A"	3072	2972	0.71	83.77	0.75	0.86
16	A"	1499	1450	7.40	5.01	0.75	0.86
17	A"	1292	1250	0.00	2.00	0.75	0.86
18	A"	1117	1081	0.35	0.10	0.75	0.86
19	A"	792	766	3.30	0.40	0.75	0.86
20	A"	392	379	0.50	1.28	0.75	0.86
21	A"	219	212	1.11	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.564	0.000
C2	0.000	0.807	0.000
C3	-0.771	-0.433	0.000
N4	-1.366	-1.418	0.000
H5	2.042	1.518	0.000
H6	1.820	0.003	0.882
H7	1.820	0.003	-0.882
H8	-0.295	1.387	0.876
H9	-0.295	1.387	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5348	2.4943	3.4967	1.0893	1.0887	1.0887	2.1733	2.1733
C2	1.5348		1.4607	2.6107	2.1617	2.1762	2.1762	1.0916	1.0916
C3	2.4943	1.4607		1.1501	3.4230	2.7709	2.7709	2.0761	2.0761
N4	3.4967	2.6107	1.1501		4.4973	3.5973	3.5973	3.1279	3.1279
H5	1.0893	2.1617	3.4230	4.4973		1.7670	1.7670	2.4990	2.4990
H6	1.0887	2.1762	2.7709	3.5973	1.7670		1.7641	2.5275	3.0790
H7	1.0887	2.1762	2.7709	3.5973	1.7670	1.7641		3.0790	2.5275
H8	2.1733	1.0916	2.0761	3.1279	2.4990	2.5275	3.0790		1.7528
H9	2.1733	1.0916	2.0761	3.1279	2.4990	3.0790	2.5275	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.721	C1	C2	H8	110.552
C1	C2	H9	110.552	C2	C1	H5	109.767
C2	C1	H6	110.950	C2	C1	H7	110.950
C2	C3	N4	179.294	C3	C2	H8	107.991
C3	C2	H9	107.991	H5	C1	H6	108.437
H5	C1	H7	108.437	H6	C1	H7	108.220
H8	C2	H9	106.809

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	-0.660
2	C	-0.015
3	C	0.141
4	N	-0.472
5	H	0.199
6	H	0.212
7	H	0.212
8	H	0.192
9	H	0.192

	x	y	z	Total
	2.367	3.414	0.000	4.154
CHELPG
AIM
ESP

	x	y	z
x	6.702	1.178	0.000
y	1.178	6.868	0.000
z	0.000	0.000	5.154

<r²>	88.243
(<r²>)^1/2	9.394

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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