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	hartrees
Energy at 0K	-172.069994
Energy at 298.15K
HF Energy	-172.069994
Nuclear repulsion energy	103.304182

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	3012	15.64	66.45	0.68	0.81
2	A'	3077	2944	6.17	107.96	0.06	0.12
3	A'	3068	2935	14.96	186.45	0.00	0.01
4	A'	2390	2287	12.34	87.51	0.15	0.26
5	A'	1511	1446	6.10	2.78	0.73	0.85
6	A'	1481	1417	6.15	7.45	0.69	0.82
7	A'	1427	1365	1.89	0.48	0.45	0.62
8	A'	1360	1301	3.39	2.49	0.43	0.60
9	A'	1102	1055	3.99	4.73	0.11	0.19
10	A'	1029	985	0.50	4.37	0.40	0.57
11	A'	849	812	0.16	6.05	0.07	0.12
12	A'	557	533	0.80	1.41	0.16	0.27
13	A'	213	204	4.61	1.96	0.70	0.83
14	A"	3152	3015	14.71	19.32	0.75	0.86
15	A"	3116	2981	0.17	82.51	0.75	0.86
16	A"	1505	1439	8.25	4.92	0.75	0.86
17	A"	1299	1242	0.00	1.96	0.75	0.86
18	A"	1122	1074	0.44	0.07	0.75	0.86
19	A"	797	763	3.61	0.38	0.75	0.86
20	A"	395	378	0.50	1.32	0.75	0.86
21	A"	217	207	1.11	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.509	0.561	0.000
C2	0.000	0.810	0.000
C3	-0.768	-0.432	0.000
N4	-1.359	-1.415	0.000
H5	2.039	1.512	0.000
H6	1.809	-0.002	0.882
H7	1.809	-0.002	-0.882
H8	-0.296	1.386	0.877
H9	-0.296	1.386	-0.877

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5297	2.4847	3.4830	1.0886	1.0883	1.0883	2.1699	2.1699
C2	1.5297		1.4604	2.6072	2.1565	2.1704	2.1704	1.0903	1.0903
C3	2.4847	1.4604		1.1468	3.4147	2.7583	2.7583	2.0734	2.0734
N4	3.4830	2.6072	1.1468		4.4848	3.5797	3.5797	3.1221	3.1221
H5	1.0886	2.1565	3.4147	4.4848		1.7667	1.7667	2.4971	2.4971
H6	1.0883	2.1704	2.7583	3.5797	1.7667		1.7639	2.5215	3.0744
H7	1.0883	2.1704	2.7583	3.5797	1.7667	1.7639		3.0744	2.5215
H8	2.1699	1.0903	2.0734	3.1221	2.4971	2.5215	3.0744		1.7539
H9	2.1699	1.0903	2.0734	3.1221	2.4971	3.0744	2.5215	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.375	C1	C2	H8	110.708
C1	C2	H9	110.708	C2	C1	H5	109.752
C2	C1	H6	110.873	C2	C1	H7	110.873
C2	C3	N4	179.252	C3	C2	H8	107.876
C3	C2	H9	107.876	H5	C1	H6	108.501
H5	C1	H7	108.501	H6	C1	H7	108.268
H8	C2	H9	107.089

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.810
2	C	-0.027
3	C	0.166
4	N	-0.553
5	H	0.255
6	H	0.258
7	H	0.258
8	H	0.227
9	H	0.227

	x	y	z	Total
	2.367	3.431	0.000	4.168
CHELPG
AIM
ESP

	x	y	z
x	6.563	1.130	0.000
y	1.130	6.757	0.000
z	0.000	0.000	5.106

<r²>	87.608
(<r²>)^1/2	9.360

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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