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	hartrees
Energy at 0K	-171.997695
Energy at 298.15K
HF Energy	-171.997695
Nuclear repulsion energy	103.144966

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'	3174	3023	11.92	70.62	0.71	0.83
2	A'	3091	2944	7.50	49.72	0.16	0.28
3	A'	3085	2938	10.06	159.69	0.01	0.02
4	A'	2431	2315	8.45	57.19	0.24	0.39
5	A'	1507	1435	4.71	8.67	0.73	0.85
6	A'	1473	1403	4.39	15.57	0.72	0.83
7	A'	1414	1347	1.07	1.99	0.65	0.79
8	A'	1349	1285	3.35	4.03	0.59	0.74
9	A'	1098	1046	3.82	4.41	0.12	0.22
10	A'	1036	987	0.70	4.98	0.54	0.70
11	A'	856	816	0.25	5.35	0.15	0.25
12	A'	561	534	0.91	1.41	0.34	0.51
13	A'	214	204	4.34	2.15	0.72	0.84
14	A"	3176	3025	10.77	25.65	0.75	0.86
15	A"	3134	2985	0.47	90.96	0.75	0.86
16	A"	1499	1427	6.38	16.12	0.75	0.86
17	A"	1287	1225	0.01	6.41	0.75	0.86
18	A"	1115	1062	0.23	0.24	0.75	0.86
19	A"	787	750	3.82	0.35	0.75	0.86
20	A"	410	391	0.57	2.31	0.75	0.86
21	A"	225	214	1.06	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.553	0.000
C2	0.000	0.816	0.000
C3	-0.769	-0.428	0.000
N4	-1.358	-1.416	0.000
H5	2.051	1.501	0.000
H6	1.801	-0.015	0.884
H7	1.801	-0.015	-0.884
H8	-0.292	1.396	0.879
H9	-0.292	1.396	-0.879

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5320	2.4811	3.4788	1.0909	1.0909	1.0909	2.1747	2.1747
C2	1.5320		1.4633	2.6133	2.1617	2.1719	2.1719	1.0930	1.0930
C3	2.4811	1.4633		1.1500	3.4166	2.7495	2.7495	2.0808	2.0808
N4	3.4788	2.6133	1.1500		4.4864	3.5675	3.5675	3.1335	3.1335
H5	1.0909	2.1617	3.4166	4.4864		1.7723	1.7723	2.5047	2.5047
H6	1.0909	2.1719	2.7495	3.5675	1.7723		1.7681	2.5250	3.0797
H7	1.0909	2.1719	2.7495	3.5675	1.7723	1.7681		3.0797	2.5250
H8	2.1747	1.0930	2.0808	3.1335	2.5047	2.5250	3.0797		1.7583
H9	2.1747	1.0930	2.0808	3.1335	2.5047	3.0797	2.5250	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.835	C1	C2	H8	110.771
C1	C2	H9	110.771	C2	C1	H5	109.864
C2	C1	H6	110.675	C2	C1	H7	110.675
C2	C3	N4	179.088	C3	C2	H8	108.099
C3	C2	H9	108.099	H5	C1	H6	108.647
H5	C1	H7	108.647	H6	C1	H7	108.272
H8	C2	H9	107.090

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

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.412
2	C	-0.342
3	C	0.202
4	N	-0.263
5	H	0.146
6	H	0.159
7	H	0.159
8	H	0.175
9	H	0.175

	x	y	z	Total
	2.217	3.212	0.000	3.903
CHELPG
AIM
ESP

	x	y	z
x	5.501	1.114	0.000
y	1.114	5.900	0.000
z	0.000	0.000	4.254

<r²>	87.333
(<r²>)^1/2	9.345

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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