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	hartrees
Energy at 0K	-172.064797
Energy at 298.15K
HF Energy	-172.064797
Nuclear repulsion energy	103.200766

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'	3154	3017	17.03	75.66	0.71	0.83
2	A'	3074	2941	14.16	20.49	0.39	0.56
3	A'	3072	2939	9.30	224.72	0.01	0.02
4	A'	2389	2286	10.21	67.29	0.26	0.41
5	A'	1508	1443	7.08	6.85	0.74	0.85
6	A'	1474	1410	6.53	12.14	0.73	0.84
7	A'	1419	1357	2.27	1.75	0.32	0.49
8	A'	1353	1294	2.82	3.27	0.56	0.72
9	A'	1099	1052	4.27	3.32	0.16	0.27
10	A'	1038	993	0.63	4.64	0.46	0.63
11	A'	856	819	0.07	4.74	0.13	0.24
12	A'	559	534	1.00	2.01	0.36	0.53
13	A'	216	206	3.98	2.89	0.73	0.85
14	A"	3158	3022	16.53	28.42	0.75	0.86
15	A"	3112	2977	0.85	94.34	0.75	0.86
16	A"	1500	1435	8.98	11.22	0.75	0.86
17	A"	1293	1237	0.04	4.91	0.75	0.86
18	A"	1115	1067	0.49	0.05	0.75	0.86
19	A"	792	757	4.43	0.40	0.75	0.86
20	A"	402	385	0.19	3.10	0.75	0.86
21	A"	224	214	0.84	0.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.563	0.000
C2	0.000	0.807	0.000
C3	-0.767	-0.431	0.000
N4	-1.361	-1.417	0.000
H5	2.040	1.517	0.000
H6	1.814	0.001	0.883
H7	1.814	0.001	-0.883
H8	-0.298	1.387	0.878
H9	-0.298	1.387	-0.878

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5297	2.4850	3.4882	1.0908	1.0903	1.0903	2.1717	2.1717
C2	1.5297		1.4566	2.6076	2.1596	2.1728	2.1728	1.0932	1.0932
C3	2.4850	1.4566		1.1511	3.4166	2.7623	2.7623	2.0726	2.0726
N4	3.4882	2.6076	1.1511		4.4917	3.5882	3.5882	3.1246	3.1246
H5	1.0908	2.1596	3.4166	4.4917		1.7690	1.7690	2.4999	2.4999
H6	1.0903	2.1728	2.7623	3.5882	1.7690		1.7664	2.5259	3.0791
H7	1.0903	2.1728	2.7623	3.5882	1.7690	1.7664		3.0791	2.5259
H8	2.1717	1.0932	2.0726	3.1246	2.4999	2.5259	3.0791		1.7553
H9	2.1717	1.0932	2.0726	3.1246	2.4999	3.0791	2.5259	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.616	C1	C2	H8	110.687
C1	C2	H9	110.687	C2	C1	H5	109.867
C2	C1	H6	110.944	C2	C1	H7	110.944
C2	C3	N4	179.299	C3	C2	H8	107.906
C3	C2	H9	107.906	H5	C1	H6	108.400
H5	C1	H7	108.400	H6	C1	H7	108.204
H8	C2	H9	106.808

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

using model chemistry: mPW1PW91/6-311G**

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	-0.334
2	C	-0.244
3	C	0.090
4	N	-0.283
5	H	0.135
6	H	0.145
7	H	0.145
8	H	0.174
9	H	0.174

	x	y	z	Total
	2.279	3.304	0.000	4.014
CHELPG
AIM
ESP

	x	y	z
x	5.634	1.195	0.000
y	1.195	6.041	0.000
z	0.000	0.000	4.242

<r²>	87.619
(<r²>)^1/2	9.361

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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