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	hartrees
Energy at 0K	-172.131927
Energy at 298.15K
HF Energy	-172.131927
Nuclear repulsion energy	102.978743

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'	3120	3005	18.83	74.61	0.70	0.83
2	A'	3050	2939	19.96	52.88	0.04	0.07
3	A'	3047	2935	4.59	220.29	0.03	0.06
4	A'	2363	2276	9.91	77.75	0.22	0.36
5	A'	1510	1454	6.85	5.74	0.75	0.85
6	A'	1479	1425	6.28	12.69	0.72	0.84
7	A'	1424	1372	1.56	1.10	0.29	0.45
8	A'	1355	1305	2.79	3.57	0.60	0.75
9	A'	1097	1056	4.07	2.26	0.14	0.25
10	A'	1013	976	0.36	6.77	0.39	0.56
11	A'	840	809	0.15	4.94	0.14	0.25
12	A'	552	532	1.02	2.42	0.27	0.43
13	A'	215	207	3.99	3.32	0.74	0.85
14	A"	3125	3011	17.93	27.93	0.75	0.86
15	A"	3079	2966	0.99	93.74	0.75	0.86
16	A"	1502	1447	8.46	10.28	0.75	0.86
17	A"	1294	1247	0.00	5.44	0.75	0.86
18	A"	1120	1079	0.39	0.10	0.75	0.86
19	A"	795	766	3.11	0.29	0.75	0.86
20	A"	393	379	0.20	3.27	0.75	0.86
21	A"	222	214	0.95	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.517	0.565	0.000
C2	0.000	0.807	0.000
C3	-0.771	-0.434	0.000
N4	-1.367	-1.419	0.000
H5	2.043	1.520	0.000
H6	1.822	0.004	0.883
H7	1.822	0.004	-0.883
H8	-0.296	1.388	0.877
H9	-0.296	1.388	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5360	2.4964	3.5004	1.0907	1.0901	1.0901	2.1753	2.1753
C2	1.5360		1.4613	2.6127	2.1637	2.1788	2.1788	1.0929	1.0929
C3	2.4964	1.4613		1.1514	3.4260	2.7746	2.7746	2.0775	2.0775
N4	3.5004	2.6127	1.1514		4.5020	3.6026	3.6026	3.1302	3.1302
H5	1.0907	2.1637	3.4260	4.5020		1.7688	1.7688	2.5011	2.5011
H6	1.0901	2.1788	2.7746	3.6026	1.7688		1.7666	2.5302	3.0826
H7	1.0901	2.1788	2.7746	3.6026	1.7688	1.7666		3.0826	2.5302
H8	2.1753	1.0929	2.0775	3.1302	2.5011	2.5302	3.0826		1.7549
H9	2.1753	1.0929	2.0775	3.1302	2.5011	3.0826	2.5302	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.763	C1	C2	H8	110.543
C1	C2	H9	110.543	C2	C1	H5	109.751
C2	C1	H6	110.988	C2	C1	H7	110.988
C2	C3	N4	179.335	C3	C2	H8	107.979
C3	C2	H9	107.979	H5	C1	H6	108.394
H5	C1	H7	108.394	H6	C1	H7	108.244
H8	C2	H9	106.806

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.351
2	C	-0.264
3	C	0.009
4	N	-0.118
5	H	0.140
6	H	0.134
7	H	0.134
8	H	0.158
9	H	0.158

	x	y	z	Total
	2.333	3.375	0.000	4.102
CHELPG
AIM
ESP

	x	y	z
x	5.980	1.259	0.000
y	1.259	6.429	0.000
z	0.000	0.000	4.583

<r²>	88.384
(<r²>)^1/2	9.401

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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