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	hartrees
Energy at 0K	-157.289060
Energy at 298.15K	-157.296990
HF Energy	-157.289060
Nuclear repulsion energy	117.157914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3205	3103	21.24
2	A	3124	3025	5.19
3	A	3110	3011	36.02
4	A	3095	2997	36.83
5	A	3088	2990	38.00
6	A	3048	2951	8.90
7	A	3023	2927	33.16
8	A	3003	2908	27.47
9	A	1704	1650	12.29
10	A	1516	1468	4.25
11	A	1508	1460	5.23
12	A	1490	1442	3.60
13	A	1462	1416	1.51
14	A	1411	1367	1.02
15	A	1343	1300	2.42
16	A	1322	1280	1.95
17	A	1291	1250	0.17
18	A	1201	1163	0.31
19	A	1092	1058	4.36
20	A	1038	1005	11.40
21	A	1018	986	2.14
22	A	982	951	1.99
23	A	947	917	40.59
24	A	855	828	2.20
25	A	788	763	2.90
26	A	652	631	9.71
27	A	421	408	0.82
28	A	305	295	0.46
29	A	227	220	0.03
30	A	109	105	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.724	-0.246	-0.294
C2	0.538	0.521	0.308
C3	-0.720	-0.297	0.338
C4	-1.855	0.018	-0.278
H5	-0.670	-1.223	0.909
H6	1.523	-0.520	-1.332
H7	2.633	0.360	-0.270
H8	1.920	-1.166	0.263
H9	0.795	0.819	1.331
H10	0.362	1.441	-0.257
H11	-1.951	0.929	-0.861
H12	-2.730	-0.619	-0.224

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5351	2.5252	3.5888	2.8513	1.0921	1.0924	1.0931	2.1535	2.1684	3.8994	4.4700
C2	1.5351		1.5006	2.5144	2.2042	2.1775	2.1788	2.1808	1.0966	1.0936	2.7794	3.5014
C3	2.5252	1.5006		1.3292	1.0889	2.8055	3.4702	2.7803	2.1280	2.1312	2.1104	2.1114
C4	3.5888	2.5144	1.3292		2.0867	3.5791	4.5007	3.9929	3.2025	2.6338	1.0856	1.0837
H5	2.8513	2.2042	1.0889	2.0867		3.2127	3.8469	2.6691	2.5485	3.0846	3.0665	2.4272
H6	1.0921	2.1775	2.8055	3.5791	3.2127		1.7702	1.7657	3.0681	2.5195	3.7932	4.3960
H7	1.0924	2.1788	3.4702	4.5007	3.8469	1.7702		1.7666	2.4797	2.5151	4.6561	5.4514
H8	1.0931	2.1808	2.7803	3.9929	2.6691	1.7657	1.7666		2.5193	3.0808	4.5422	4.7067
H9	2.1535	1.0966	2.1280	3.2025	2.5485	3.0681	2.4797	2.5193		1.7591	3.5150	4.1126
H10	2.1684	1.0936	2.1312	2.6338	3.0846	2.5195	2.5151	3.0808	1.7591		2.4438	3.7149
H11	3.8994	2.7794	2.1104	1.0856	3.0665	3.7932	4.6561	4.5422	3.5150	2.4438		1.8468
H12	4.4700	3.5014	2.1114	1.0837	2.4272	4.3960	5.4514	4.7067	4.1126	3.7149	1.8468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.569	C1	C2	H9	108.689
C1	C2	H10	110.017	C2	C1	H6	110.828
C2	C1	H7	110.917	C2	C1	H8	111.030
C2	C3	C4	125.267	C2	C3	H5	115.771
C3	C2	H9	109.050	C3	C2	H10	109.474
C3	C4	H11	121.517	C3	C4	H12	121.765
C4	C3	H5	118.958	H6	C1	H7	108.259
H6	C1	H8	107.815	H7	C1	H8	107.863
H9	C2	H10	106.871	H11	C4	H12	116.718

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

using model chemistry: TPSSh/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	-0.218
2	C	-0.073
3	C	-0.086
4	C	-0.231
5	H	0.086
6	H	0.076
7	H	0.073
8	H	0.069
9	H	0.067
10	H	0.058
11	H	0.086
12	H	0.093

	x	y	z	Total
	0.380	0.053	0.101	0.396
CHELPG
AIM
ESP

	x	y	z
x	9.456	-0.095	0.776
y	-0.095	6.494	-0.434
z	0.776	-0.434	6.180

<r²>	102.817
(<r²>)^1/2	10.140

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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