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	hartrees
Energy at 0K	-156.784820
Energy at 298.15K	-156.792711
HF Energy	-156.122757
Nuclear repulsion energy	115.935064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3224	3152
2	A	3132	3063
3	A	3122	3052
4	A	3099	3030
5	A	3092	3023
6	A	3054	2987
7	A	3014	2947
8	A	3007	2940
9	A	1675	1638
10	A	1485	1452
11	A	1477	1445
12	A	1463	1430
13	A	1441	1409
14	A	1388	1357
15	A	1325	1295
16	A	1298	1269
17	A	1273	1245
18	A	1187	1161
19	A	1081	1057
20	A	1034	1011
21	A	987	965
22	A	970	949
23	A	910	890
24	A	857	838
25	A	780	762
26	A	632	618
27	A	424	415
28	A	311	304
29	A	228	223
30	A	102	100

Atom	x (Å)	y (Å)	z (Å)
C1	1.731	-0.248	-0.302
C2	0.547	0.528	0.315
C3	-0.718	-0.305	0.346
C4	-1.873	0.022	-0.282
H5	-0.669	-1.247	0.916
H6	1.509	-0.530	-1.347
H7	2.653	0.362	-0.295
H8	1.932	-1.176	0.266
H9	0.811	0.830	1.349
H10	0.361	1.456	-0.258
H11	-1.962	0.952	-0.860
H12	-2.756	-0.627	-0.234

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5447	2.5343	3.6149	2.8708	1.1055	1.1055	1.1065	2.1761	2.1870	3.9236	4.5036
C2	1.5447		1.5147	2.5436	2.2335	2.1933	2.1995	2.1966	1.1087	1.1071	2.8032	3.5413
C3	2.5343	1.5147		1.3557	1.1019	2.8068	3.4960	2.7906	2.1521	2.1523	2.1414	2.1431
C4	3.6149	2.5436	1.3557		2.1212	3.5888	4.5394	4.0272	3.2433	2.6550	1.0983	1.0963
H5	2.8708	2.2335	1.1019	2.1212		3.2214	3.8848	2.6816	2.5870	3.1221	3.1090	2.4625
H6	1.1055	2.1933	2.8068	3.5888	3.2214		1.7925	1.7883	3.0998	2.5396	3.8059	4.4087
H7	1.1055	2.1995	3.4960	4.5394	3.8848	1.7925		1.7891	2.5134	2.5401	4.6873	5.4990
H8	1.1065	2.1966	2.7906	4.0272	2.6816	1.7883	1.7891		2.5410	3.1099	4.5786	4.7464
H9	2.1761	1.1087	2.1521	3.2433	2.5870	3.0998	2.5134	2.5410		1.7824	3.5476	4.1651
H10	2.1870	1.1071	2.1523	2.6550	3.1221	2.5396	2.5401	3.1099	1.7824		2.4525	3.7487
H11	3.9236	2.8032	2.1414	1.0983	3.1090	3.8059	4.6873	4.5786	3.5476	2.4525		1.8745
H12	4.5036	3.5413	2.1431	1.0963	2.4625	4.4087	5.4990	4.7464	4.1651	3.7487	1.8745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.859	C1	C2	H9	109.089
C1	C2	H10	110.025	C2	C1	H6	110.610
C2	C1	H7	111.101	C2	C1	H8	110.811
C2	C3	C4	124.702	C2	C3	H5	116.316
C3	C2	H9	109.262	C3	C2	H10	109.374
C3	C4	H11	121.171	C3	C4	H12	121.504
C4	C3	H5	118.977	H6	C1	H7	108.339
H6	C1	H8	107.893	H7	C1	H8	107.971
H9	C2	H10	107.110	H11	C4	H12	117.325

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: QCISD(T)/aug-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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All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: QCISD(T)/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)