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	hartrees
Energy at 0K	-172.136848
Energy at 298.15K
HF Energy	-172.136848
Nuclear repulsion energy	103.071391

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	16.79	69.23	0.70	0.82
2	A'	3046	3046	18.51	89.28	0.02	0.04
3	A'	3042	3042	4.32	216.98	0.03	0.06
4	A'	2352	2352	11.44	96.55	0.15	0.26
5	A'	1507	1507	5.57	2.72	0.72	0.84
6	A'	1476	1476	5.26	8.28	0.67	0.80
7	A'	1420	1420	1.20	0.39	0.56	0.72
8	A'	1351	1351	3.32	3.35	0.41	0.58
9	A'	1094	1094	3.49	4.38	0.11	0.20
10	A'	1011	1011	0.28	5.25	0.37	0.54
11	A'	838	838	0.14	5.93	0.07	0.14
12	A'	550	550	0.82	1.49	0.13	0.23
13	A'	213	213	4.48	1.96	0.70	0.82
14	A"	3118	3118	15.79	24.99	0.75	0.86
15	A"	3072	3072	0.70	83.83	0.75	0.86
16	A"	1499	1499	7.39	5.00	0.75	0.86
17	A"	1292	1292	0.00	1.98	0.75	0.86
18	A"	1117	1117	0.35	0.10	0.75	0.86
19	A"	792	792	3.28	0.39	0.75	0.86
20	A"	391	391	0.49	1.22	0.75	0.86
21	A"	219	219	1.10	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.515	0.564	0.000
C2	0.000	0.808	0.000
C3	-0.771	-0.434	0.000
N4	-1.365	-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	1.388	0.876
H9	-0.295	1.388	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5349	2.4945	3.4968	1.0893	1.0887	1.0887	2.1735	2.1735
C2	1.5349		1.4610	2.6110	2.1617	2.1763	2.1763	1.0915	1.0915
C3	2.4945	1.4610		1.1500	3.4232	2.7711	2.7711	2.0763	2.0763
N4	3.4968	2.6110	1.1500		4.4974	3.5973	3.5973	3.1281	3.1281
H5	1.0893	2.1617	3.4232	4.4974		1.7669	1.7669	2.4990	2.4990
H6	1.0887	2.1763	2.7711	3.5973	1.7669		1.7641	2.5275	3.0790
H7	1.0887	2.1763	2.7711	3.5973	1.7669	1.7641		3.0790	2.5275
H8	2.1735	1.0915	2.0763	3.1281	2.4990	2.5275	3.0790		1.7528
H9	2.1735	1.0915	2.0763	3.1281	2.4990	3.0790	2.5275	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.714	C1	C2	H8	110.555
C1	C2	H9	110.555	C2	C1	H5	109.759
C2	C1	H6	110.950	C2	C1	H7	110.950
C2	C3	N4	179.286	C3	C2	H8	107.987
C3	C2	H9	107.987	H5	C1	H6	108.439
H5	C1	H7	108.439	H6	C1	H7	108.224
H8	C2	H9	106.818

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

using model chemistry: B3LYPultrafine/daug-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	-0.712
2	C	0.049
3	C	0.395
4	N	-1.006
5	H	0.306
6	H	0.199
7	H	0.199
8	H	0.284
9	H	0.284

	x	y	z	Total
	2.366	3.412	0.000	4.152
CHELPG
AIM
ESP

	x	y	z
x	6.710	1.172	0.000
y	1.172	6.871	0.000
z	0.000	0.000	5.167

<r²>	88.249
(<r²>)^1/2	9.394

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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

States and conformations

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