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	hartrees
Energy at 0K	-171.920771
Energy at 298.15K
HF Energy	-171.920771
Nuclear repulsion energy	103.337515

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'	3149	3149	13.26	69.61	0.69	0.82
2	A'	3069	3069	16.04	29.51	0.09	0.17
3	A'	3066	3066	3.40	247.71	0.02	0.04
4	A'	2382	2382	11.47	78.35	0.21	0.35
5	A'	1499	1499	6.57	4.26	0.74	0.85
6	A'	1465	1465	6.45	9.61	0.69	0.82
7	A'	1412	1412	2.00	0.81	0.34	0.51
8	A'	1347	1347	2.90	2.60	0.50	0.67
9	A'	1096	1096	3.86	4.35	0.13	0.22
10	A'	1037	1037	0.53	3.73	0.46	0.63
11	A'	856	856	0.05	5.24	0.09	0.17
12	A'	558	558	0.87	1.71	0.25	0.40
13	A'	214	214	4.17	2.41	0.73	0.85
14	A"	3153	3153	12.11	25.89	0.75	0.86
15	A"	3104	3104	0.32	84.62	0.75	0.86
16	A"	1491	1491	8.45	7.51	0.75	0.86
17	A"	1287	1287	0.02	3.07	0.75	0.86
18	A"	1110	1110	0.41	0.08	0.75	0.86
19	A"	787	787	4.12	0.32	0.75	0.86
20	A"	400	400	0.30	2.03	0.75	0.86
21	A"	220	220	1.02	0.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.506	0.562	0.000
C2	0.000	0.807	0.000
C3	-0.766	-0.431	0.000
N4	-1.358	-1.416	0.000
H5	2.036	1.515	0.000
H6	1.810	-0.001	0.882
H7	1.810	-0.001	-0.882
H8	-0.298	1.387	0.877
H9	-0.298	1.387	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5261	2.4798	3.4811	1.0901	1.0898	1.0898	2.1692	2.1692
C2	1.5261		1.4551	2.6048	2.1559	2.1694	2.1694	1.0930	1.0930
C3	2.4798	1.4551		1.1497	3.4114	2.7566	2.7566	2.0715	2.0715
N4	3.4811	2.6048	1.1497		4.4846	3.5802	3.5802	3.1224	3.1224
H5	1.0901	2.1559	3.4114	4.4846		1.7683	1.7683	2.4969	2.4969
H6	1.0898	2.1694	2.7566	3.5802	1.7683		1.7649	2.5236	3.0765
H7	1.0898	2.1694	2.7566	3.5802	1.7683	1.7649		3.0765	2.5236
H8	2.1692	1.0930	2.0715	3.1224	2.4969	2.5236	3.0765		1.7541
H9	2.1692	1.0930	2.0715	3.1224	2.4969	3.0765	2.5236	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.546	C1	C2	H8	110.744
C1	C2	H9	110.744	C2	C1	H5	109.863
C2	C1	H6	110.955	C2	C1	H7	110.955
C2	C3	N4	179.225	C3	C2	H8	107.925
C3	C2	H9	107.925	H5	C1	H6	108.423
H5	C1	H7	108.423	H6	C1	H7	108.141
H8	C2	H9	106.725

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

using model chemistry: PBE1PBE/Def2TZVPP

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	-0.245
2	C	0.016
3	C	-0.272
4	N	-0.002
5	H	0.092
6	H	0.100
7	H	0.100
8	H	0.106
9	H	0.106

	x	y	z	Total
	2.343	3.392	0.000	4.122
CHELPG
AIM
ESP

	x	y	z
x	6.221	1.204	0.000
y	1.204	6.521	0.000
z	0.000	0.000	4.754

<r²>	87.511
(<r²>)^1/2	9.355

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

using model chemistry: PBE1PBE/Def2TZVPP

States and conformations

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