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	hartrees
Energy at 0K	-172.031014
Energy at 298.15K
HF Energy	-172.031014
Nuclear repulsion energy	102.779885

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'	3173	3040	12.51	79.68	0.71	0.83
2	A'	3080	2951	15.12	11.54	0.68	0.81
3	A'	3079	2951	7.45	236.25	0.02	0.03
4	A'	2392	2292	10.28	62.47	0.26	0.42
5	A'	1484	1422	5.85	8.39	0.74	0.85
6	A'	1449	1388	5.41	14.18	0.72	0.83
7	A'	1403	1344	0.87	1.77	0.51	0.67
8	A'	1343	1287	4.17	3.09	0.54	0.70
9	A'	1096	1050	3.40	4.60	0.17	0.29
10	A'	1046	1002	0.87	3.54	0.57	0.73
11	A'	861	825	0.11	4.85	0.13	0.23
12	A'	553	530	0.95	1.61	0.36	0.52
13	A'	214	205	3.49	2.59	0.73	0.85
14	A"	3176	3043	11.20	33.99	0.75	0.86
15	A"	3125	2994	0.86	97.66	0.75	0.86
16	A"	1474	1412	7.73	14.24	0.75	0.86
17	A"	1281	1227	0.03	4.77	0.75	0.86
18	A"	1102	1056	0.63	0.11	0.75	0.86
19	A"	788	756	4.73	0.41	0.75	0.86
20	A"	401	384	0.11	2.62	0.75	0.86
21	A"	226	216	0.75	0.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.510	0.573	0.000
C2	0.000	0.808	0.000
C3	-0.766	-0.435	0.000
N4	-1.362	-1.430	0.000
H5	2.038	1.535	0.000
H6	1.821	0.008	0.889
H7	1.821	0.008	-0.889
H8	-0.305	1.392	0.882
H9	-0.305	1.392	-0.882

	C1	C2	C3	N4	H5	H6	H7	H8	H9
C1		1.5282	2.4894	3.5011	1.0981	1.0981	1.0981	2.1777	2.1777
C2	1.5282		1.4607	2.6201	2.1638	2.1786	2.1786	1.1008	1.1008
C3	2.4894	1.4607		1.1595	3.4275	2.7713	2.7713	2.0807	2.0807
N4	3.5011	2.6201	1.1595		4.5114	3.6037	3.6037	3.1398	3.1398
H5	1.0981	2.1638	3.4275	4.5114		1.7806	1.7806	2.5076	2.5076
H6	1.0981	2.1786	2.7713	3.6037	1.7806		1.7777	2.5364	3.0936
H7	1.0981	2.1786	2.7713	3.6037	1.7806	1.7777		3.0936	2.5364
H8	2.1777	1.1008	2.0807	3.1398	2.5076	2.5364	3.0936		1.7648
H9	2.1777	1.1008	2.0807	3.1398	2.5076	3.0936	2.5364	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.772	C1	C2	H8	110.808
C1	C2	H9	110.808	C2	C1	H5	109.876
C2	C1	H6	111.045	C2	C1	H7	111.045
C2	C3	N4	179.251	C3	C2	H8	107.812
C3	C2	H9	107.812	H5	C1	H6	108.348
H5	C1	H7	108.348	H6	C1	H7	108.088
H8	C2	H9	106.566

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

using model chemistry: mPW1PW91/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	-0.086
2	C	-0.071
3	C	-0.068
4	N	-0.148
5	H	0.054
6	H	0.068
7	H	0.068
8	H	0.091
9	H	0.091

	x	y	z	Total
	2.200	3.198	0.000	3.882
CHELPG
AIM
ESP

	x	y	z
x	5.498	1.164	0.000
y	1.164	5.902	0.000
z	0.000	0.000	4.136

<r²>	87.968
(<r²>)^1/2	9.379

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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