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	hartrees
Energy at 0K	-172.023822
Energy at 298.15K
HF Energy	-172.023822
Nuclear repulsion energy	102.724700

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'	3077	3035	19.83	75.03	0.70	0.82
2	A'	3002	2961	21.89	110.61	0.01	0.02
3	A'	2991	2950	7.10	178.92	0.04	0.08
4	A'	2280	2249	8.24	85.58	0.22	0.36
5	A'	1479	1458	4.94	4.57	0.74	0.85
6	A'	1444	1424	5.05	10.56	0.67	0.80
7	A'	1389	1370	0.97	0.70	0.41	0.58
8	A'	1317	1299	2.85	3.73	0.51	0.67
9	A'	1070	1055	3.32	3.42	0.11	0.21
10	A'	992	979	0.14	5.35	0.38	0.55
11	A'	827	815	0.02	5.73	0.10	0.18
12	A'	540	533	0.74	1.78	0.19	0.31
13	A'	206	203	3.70	2.56	0.74	0.85
14	A"	3081	3039	19.33	30.04	0.75	0.86
15	A"	3024	2983	1.88	88.80	0.75	0.86
16	A"	1470	1450	6.77	7.82	0.75	0.86
17	A"	1263	1246	0.00	3.41	0.75	0.86
18	A"	1091	1076	0.41	0.11	0.75	0.86
19	A"	777	767	3.21	0.31	0.75	0.86
20	A"	381	376	0.16	1.92	0.75	0.86
21	A"	214	211	0.95	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.560	0.000
C2	0.000	0.812	0.000
C3	-0.773	-0.428	0.000
N4	-1.367	-1.423	0.000
H5	2.051	1.515	0.000
H6	1.818	-0.006	0.886
H7	1.818	-0.006	-0.886
H8	-0.293	1.397	0.880
H9	-0.293	1.397	-0.880

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5391	2.4954	3.5016	1.0935	1.0929	1.0929	2.1808	2.1808
C2	1.5391		1.4611	2.6204	2.1683	2.1813	2.1813	1.0966	1.0966
C3	2.4954	1.4611		1.1594	3.4281	2.7706	2.7706	2.0822	2.0822
N4	3.5016	2.6204	1.1594		4.5078	3.5970	3.5970	3.1440	3.1440
H5	1.0935	2.1683	3.4281	4.5078		1.7754	1.7754	2.5066	2.5066
H6	1.0929	2.1813	2.7706	3.5970	1.7754		1.7712	2.5347	3.0890
H7	1.0929	2.1813	2.7706	3.5970	1.7754	1.7712		3.0890	2.5347
H8	2.1808	1.0966	2.0822	3.1440	2.5066	2.5347	3.0890		1.7597
H9	2.1808	1.0966	2.0822	3.1440	2.5066	3.0890	2.5347	1.7597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.536	C1	C2	H8	110.544
C1	C2	H9	110.544	C2	C1	H5	109.746
C2	C1	H6	110.803	C2	C1	H7	110.803
C2	C3	N4	178.866	C3	C2	H8	108.148
C3	C2	H9	108.148	H5	C1	H6	108.586
H5	C1	H7	108.586	H6	C1	H7	108.250
H8	C2	H9	106.705

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

using model chemistry: B97D3/Def2TZVPP

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	-0.163
2	C	0.064
3	C	-0.242
4	N	-0.006
5	H	0.062
6	H	0.072
7	H	0.072
8	H	0.071
9	H	0.071

	x	y	z	Total
	2.316	3.330	0.000	4.056
CHELPG
AIM
ESP

	x	y	z
x	6.473	1.294	0.000
y	1.294	6.767	0.000
z	0.000	0.000	4.878

<r²>	88.380
(<r²>)^1/2	9.401

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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