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	hartrees
Energy at 0K	-172.058131
Energy at 298.15K
HF Energy	-172.058131
Nuclear repulsion energy	103.202505

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'	3155	3011	21.29	76.06	0.71	0.83
2	A'	3078	2938	13.96	46.09	0.19	0.31
3	A'	3076	2936	14.66	185.36	0.01	0.02
4	A'	2390	2281	9.72	66.86	0.26	0.41
5	A'	1525	1456	8.14	7.28	0.74	0.85
6	A'	1490	1422	6.79	12.99	0.73	0.84
7	A'	1432	1366	2.94	2.14	0.31	0.48
8	A'	1364	1302	2.83	3.94	0.58	0.73
9	A'	1106	1056	4.77	3.22	0.16	0.28
10	A'	1040	992	0.77	4.76	0.48	0.65
11	A'	857	818	0.11	4.60	0.14	0.25
12	A'	560	535	1.01	2.08	0.35	0.52
13	A'	216	206	4.03	2.89	0.73	0.85
14	A"	3161	3017	21.22	28.18	0.75	0.86
15	A"	3115	2973	1.45	96.25	0.75	0.86
16	A"	1519	1449	10.04	12.36	0.75	0.86
17	A"	1307	1247	0.07	5.57	0.75	0.86
18	A"	1126	1074	0.35	0.04	0.75	0.86
19	A"	795	759	4.57	0.40	0.75	0.86
20	A"	403	384	0.19	3.12	0.75	0.86
21	A"	226	216	0.84	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.562	0.000
C2	0.000	0.807	0.000
C3	-0.767	-0.431	0.000
N4	-1.361	-1.417	0.000
H5	2.041	1.515	0.000
H6	1.816	0.000	0.882
H7	1.816	0.000	-0.882
H8	-0.297	1.389	0.876
H9	-0.297	1.389	-0.876

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5289	2.4840	3.4871	1.0909	1.0902	1.0902	2.1708	2.1708
C2	1.5289		1.4569	2.6079	2.1602	2.1739	2.1739	1.0932	1.0932
C3	2.4840	1.4569		1.1511	3.4168	2.7635	2.7635	2.0748	2.0748
N4	3.4871	2.6079	1.1511		4.4916	3.5891	3.5891	3.1272	3.1272
H5	1.0909	2.1602	3.4168	4.4916		1.7673	1.7673	2.4995	2.4995
H6	1.0902	2.1739	2.7635	3.5891	1.7673		1.7649	2.5279	3.0796
H7	1.0902	2.1739	2.7635	3.5891	1.7673	1.7649		3.0796	2.5279
H8	2.1708	1.0932	2.0748	3.1272	2.4995	2.5279	3.0796		1.7528
H9	2.1708	1.0932	2.0748	3.1272	2.4995	3.0796	2.5279	1.7528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.580	C1	C2	H8	110.668
C1	C2	H9	110.668	C2	C1	H5	109.969
C2	C1	H6	111.096	C2	C1	H7	111.096
C2	C3	N4	179.282	C3	C2	H8	108.054
C3	C2	H9	108.054	H5	C1	H6	108.248
H5	C1	H7	108.248	H6	C1	H7	108.085
H8	C2	H9	106.582

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	-0.655
2	C	-0.490
3	C	0.160
4	N	-0.284
5	H	0.238
6	H	0.245
7	H	0.245
8	H	0.270
9	H	0.270

	x	y	z	Total
	2.258	3.297	0.000	3.996
CHELPG
AIM
ESP

	x	y	z
x	5.547	1.182	0.000
y	1.182	5.983	0.000
z	0.000	0.000	4.188

<r²>	87.653
(<r²>)^1/2	9.362

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)