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	hartrees
Energy at 0K	-172.026337
Energy at 298.15K
HF Energy	-172.026337
Nuclear repulsion energy	102.729652

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'	3158	3158	17.51	67.02	0.68	0.81
2	A'	3078	3078	7.13	112.48	0.06	0.11
3	A'	3066	3066	16.75	179.14	0.00	0.01
4	A'	2378	2378	11.39	86.78	0.15	0.26
5	A'	1485	1485	5.97	2.70	0.73	0.85
6	A'	1453	1453	5.95	7.36	0.70	0.82
7	A'	1405	1405	1.98	0.80	0.36	0.53
8	A'	1338	1338	3.90	2.35	0.41	0.58
9	A'	1094	1094	3.62	6.04	0.12	0.21
10	A'	1034	1034	0.87	3.36	0.48	0.65
11	A'	850	850	0.21	6.25	0.06	0.12
12	A'	549	549	0.78	1.40	0.15	0.26
13	A'	210	210	4.55	1.99	0.70	0.82
14	A"	3159	3159	16.53	19.76	0.75	0.86
15	A"	3124	3124	0.29	81.27	0.75	0.86
16	A"	1479	1479	8.20	4.89	0.75	0.86
17	A"	1279	1279	0.00	1.96	0.75	0.86
18	A"	1105	1105	0.47	0.07	0.75	0.86
19	A"	785	785	3.42	0.36	0.75	0.86
20	A"	385	385	0.40	1.27	0.75	0.86
21	A"	220	220	1.12	0.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.513	0.568	0.000
C2	0.000	0.814	0.000
C3	-0.770	-0.434	0.000
N4	-1.362	-1.429	0.000
H5	2.041	1.529	0.000
H6	1.817	0.003	0.889
H7	1.817	0.003	-0.889
H8	-0.300	1.392	0.883
H9	-0.300	1.392	-0.883

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5328	2.4930	3.5004	1.0963	1.0960	1.0960	2.1788	2.1788
C2	1.5328		1.4665	2.6241	2.1627	2.1790	2.1790	1.0978	1.0978
C3	2.4930	1.4665		1.1577	3.4284	2.7696	2.7696	2.0828	2.0828
N4	3.5004	2.6241	1.1577		4.5087	3.5978	3.5978	3.1416	3.1416
H5	1.0963	2.1627	3.4284	4.5087		1.7798	1.7798	2.5060	2.5060
H6	1.0960	2.1790	2.7696	3.5978	1.7798		1.7774	2.5321	3.0906
H7	1.0960	2.1790	2.7696	3.5978	1.7798	1.7774		3.0906	2.5321
H8	2.1788	1.0978	2.0828	3.1416	2.5060	2.5321	3.0906		1.7668
H9	2.1788	1.0978	2.0828	3.1416	2.5060	3.0906	2.5321	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.425	C1	C2	H8	110.753
C1	C2	H9	110.753	C2	C1	H5	109.570
C2	C1	H6	110.875	C2	C1	H7	110.875
C2	C3	N4	179.101	C3	C2	H8	107.767
C3	C2	H9	107.767	H5	C1	H6	108.551
H5	C1	H7	108.551	H6	C1	H7	108.351
H8	C2	H9	107.163

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

using model chemistry: wB97X-D/daug-cc-pVDZ

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	1.045
2	C	-0.419
3	C	0.816
4	N	-0.480
5	H	-0.309
6	H	-0.137
7	H	-0.137
8	H	-0.190
9	H	-0.190

	x	y	z	Total
	2.383	3.470	0.000	4.209
CHELPG
AIM
ESP

	x	y	z
x	6.662	1.148	0.000
y	1.148	6.877	0.000
z	0.000	0.000	5.197

<r²>	88.411
(<r²>)^1/2	9.403

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

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

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